Showing metabocard for 2-Mercapto-1-methylimidazole (MMDBc0030359)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:12 UTC
Update Date2022-08-31 17:44:20 UTC
Metabolite IDMMDBc0030359
Metabolite Identification
Common Name2-Mercapto-1-methylimidazole
Description2-Mercapto-1-methylimidazole is a thioureylene antithyroid agent that inhibits the formation of thyroid hormones by interfering with the incorporation of iodine into tyrosyl residues of thyroglobulin. This is done by interfering with the oxidation of iodide ion and iodotyrosyl groups through inhibition of the peroxidase enzyme. [PubChem]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f124113ddf0>

763
  Mrv0541 02231214592D          

  7  7  0  0  0  0            999 V2000
    3.7697   -0.1992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f124113ddf0>

HMDB0014901
     RDKit          3D
Methimazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.8905   -0.1200   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -0.0554   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -1.0772    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -0.6356    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    0.6965   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.0510   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    2.5777   -0.2465 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.1810   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.3434    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.4555   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.1271    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -1.2660    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.3380   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f124113ddf0>

763
  Mrv0541 02231214592D          

  7  7  0  0  0  0            999 V2000
    3.7697   -0.1992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030359

> <DATABASE_NAME>
MIME

> <SMILES>
CN1C=CNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)

> <INCHI_KEY>
PMRYVIKBURPHAH-UHFFFAOYSA-N

> <FORMULA>
C4H6N2S

> <MOLECULAR_WEIGHT>
114.169

> <EXACT_MASS>
114.025168892

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.63833435680311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2,3-dihydro-1H-imidazole-2-thione

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.7456704696666666

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.411967101924702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.000000002357205

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
33.2322

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methimazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f124113ddf0>

HMDB0014901
     RDKit          3D
Methimazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.8905   -0.1200   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -0.0554   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -1.0772    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -0.6356    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    0.6965   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.0510   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    2.5777   -0.2465 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.1810   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.3434    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.4555   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.1271    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -1.2660    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.3380   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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PDB for #<Metabolite:0x00007f124113ddf0>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 763                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       7.037  -0.372   0.000  0.00  0.00           S+0
HETATM    2  N   UNK     0       4.326  -0.801   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       5.096   1.569   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.572   0.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.326  -2.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.556   1.569   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    4    5    6                                                  
CONECT    3    4    7                                                       
CONECT    4    1    2    3                                                  
CONECT    5    2    7                                                       
CONECT    6    2                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00007f124113ddf0>

COMPND    HMDB0014901
HETATM    1  C1  UNL     1      -1.891  -0.120  -0.037  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.432  -0.055  -0.009  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.429  -1.077   0.106  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.735  -0.636   0.095  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.644   0.697  -0.029  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.352   1.051  -0.092  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.245   2.578  -0.247  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.174  -1.181  -0.114  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.324   0.343   0.897  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.316   0.455  -0.871  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.131  -2.127   0.195  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.629  -1.266   0.174  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.459   1.338  -0.069  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    6
CONECT    3    4    4   11
CONECT    4    5   12
CONECT    5    6   13
CONECT    6    7    7
END
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SMILES for #<Metabolite:0x00007f124113ddf0>

CN1C=CNC1=S
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INCHI for #<Metabolite:0x00007f124113ddf0>

InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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SynonymsNot Available
Molecular FormulaC4H6N2S
Average Mass114.169
Monoisotopic Mass114.025168892
IUPAC Name1-methyl-2,3-dihydro-1H-imidazole-2-thione
Traditional Namemethimazole
CAS Registry Number60-56-0
SMILES
CN1C=CNC1=S
InChI Identifier
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
InChI KeyPMRYVIKBURPHAH-UHFFFAOYSA-N