Mrv1572004191603332D          

 23 26  0  0  0  0            999 V2000
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    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
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    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
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   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
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012487

> <DATABASE_NAME>
chemdb

> <SMILES>
C1CCC(CC1)N(SC1=NC2=CC=CC=C2S1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2

> <INCHI_KEY>
CMAUJSNXENPPOF-UHFFFAOYSA-N

> <FORMULA>
C19H26N2S2

> <MOLECULAR_WEIGHT>
346.55

> <EXACT_MASS>
346.153741193

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.191412640498555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.358764470333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.248500459089323

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
97.6959

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Benzothiazolesulfenamide, N,N-dicyclohexyl-

> <CAS>
4979-32-2

> <SYNONYMS>
N,N-Dicyclohexyl-2-benzothiazolesulfenamide; N,N-dicyclohexylbenzothiazole-2-sulphenamide; N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine

> <TYPES>
PMT

$$$$