Mrv1718007031819022D          

 17 19  0  0  0  0            999 V2000
    3.2056    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    0.3019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.3019    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14200

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CCC(CC1)NSC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2

> <INCHI_KEY>
DEQZTKGFXNUBJL-UHFFFAOYSA-N

> <FORMULA>
C13H16N2S2

> <MOLECULAR_WEIGHT>
264.41

> <EXACT_MASS>
264.075490871

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
30.058688096116676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.617399854333334

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.0844991807964695

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
82.3999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14200

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Thiohexam

> <SYNONYMS>
2-(Cyclohexylaminothio)benzothiazole; 2-Benzenethiazolesulfenamide, N-cyclohexyl-; Benzothiazyl-2-cyclohexylsulfenamide; Cyclohexyl benzothiazolesulfenamide; N-cyclohexyl-2-Benzothiazosulfenamide; N-Cyclohexylbenzothiazol-2-sulfenamid

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

$$$$