Mrv1909 12031923342D          

  9  9  0  0  0  0            999 V2000
    0.7103   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -1.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.2229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13644

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=O)NC(=S)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

> <INCHI_KEY>
HWGBHCRJGXAGEU-UHFFFAOYSA-N

> <FORMULA>
C5H6N2OS

> <MOLECULAR_WEIGHT>
142.18

> <EXACT_MASS>
142.020083995

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.761603359563752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.23665129433333332

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.925975711424712

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.09147526042154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2052023208166225

> <JCHEM_POLAR_SURFACE_AREA>
41.129999999999995

> <JCHEM_REFRACTIVITY>
39.7793

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylthiouracil

> <SYNONYMS>
Methylthiouracil; Methylthiouracile; Methylthiouracilum; Metiltiouracilo

$$$$