Mrv0541 05061305182D          

 10 11  0  0  0  0            999 V2000
   -1.3741    1.8023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    0.7376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11496

> <DATABASE_NAME>
drugbank

> <SMILES>
S=C1NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <INCHI_KEY>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

> <FORMULA>
C7H5NS2

> <MOLECULAR_WEIGHT>
167.251

> <EXACT_MASS>
166.986340545

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995719991292268

> <JCHEM_AVERAGE_POLARIZABILITY>
16.888767164331263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,3-benzothiazole-2-thione

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.879384047333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6316298719058793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.162116074374314

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
50.69840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11496

> <DRUG_GROUPS>
approved; experimental; vet_approved

> <GENERIC_NAME>
2-mercaptobenzothiazole

> <SYNONYMS>
1,3-Benzothiazol-2-yl hydrosulfide; 1,3-Benzothiazol-2-yl hydrosulphide; 1,3-benzothiazole-2-thiol; 2-Benzothiazolethiol; 2-MBT; 2-Sulfanyl-1,3-benzothiazole; 2-Sulphanyl-1,3-benzothiazole; Benzothiazole-2-thiol; Benzothiazolethiol; Benzothiazolyl mercaptan; MBT; Mercaptobenzothiazole

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

> <INTERNATIONAL_BRANDS>
Captax

> <SALTS>
Sodium 2-mercaptobenzothiazole

$$$$