763
  Mrv1909 09041915562D          

  5  4  0  0  0  0            999 V2000
    3.9446    0.1892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.9037    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
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02762

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)

> <INCHI_KEY>
KQJQICVXLJTWQD-UHFFFAOYSA-N

> <FORMULA>
C2H6N2S

> <MOLECULAR_WEIGHT>
90.14

> <EXACT_MASS>
90.025169375

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.08584508985063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylthiourea

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.25028821166666665

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.51382600325311

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.86018248212685

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
26.030199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-6-oxa-2,4-diazabicyclo[3.1.0]hex-2-ene-3-thiol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02762

> <NAME>
Methimazole N-methyl Thiourea Metabolite

> <UNII>
HRK3DMO87X

$$$$