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>
M2MDB001801

> <DATABASE_NAME>
M2MDB

> <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

> <MET_ID>
ECMDB21406

> <GENERIC_NAME>
2-Mercapto-1-methylimidazole

$$$$