Mrv1572004191602152D          

 10 11  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008143

> <DATABASE_NAME>
chemdb

> <SMILES>
SC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)

> <INCHI_KEY>
YHMYGUUIMTVXNW-UHFFFAOYSA-N

> <FORMULA>
C7H6N2S

> <MOLECULAR_WEIGHT>
150.2

> <EXACT_MASS>
150.025169375

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.601780877243865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,3-benzodiazole-2-thiol

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.0369611836666666

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.250730492372156

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20147272148178

> <JCHEM_PKA_STRONGEST_BASIC>
4.42262730412201

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
42.4516

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-phenylenethiourea

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Isopropylaniline

> <CAS>
99-88-7

> <SYNONYMS>
2,3-dihydro-1H-1,3-benzodiazole-2-thione; 2-Mercaptobenzimidazole; 2-mercaptobenzimidazole; 2H-Benzimidazole-2-thione, 1,3-dihydro-4(or 5)-methyl-; Aniline, 4-(1-methylethyl)-

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