Mrv1652306031607492D          

 25 28  0  0  0  0            999 V2000
   -1.4087    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    5.7971    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
   -1.5757    6.2096    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
   -2.2902    4.9721    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
   -0.8612    5.7971    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
   -1.5757    4.5596    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
   -0.8612    4.9721    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
   -0.5837    3.6664    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
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    3.7526    0.0000 N   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
   -0.2481    4.4200    0.0000 S   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    2.9519    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
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012099

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)N(SC1=NC2=CC=CC=C2S1)SC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3S4/c1-18(2,3)21(24-16-19-12-8-4-6-10-14(12)22-16)25-17-20-13-9-5-7-11-15(13)23-17/h4-11H,1-3H3

> <INCHI_KEY>
VILGDADBAQFRJE-UHFFFAOYSA-N

> <FORMULA>
C18H17N3S4

> <MOLECULAR_WEIGHT>
403.6

> <EXACT_MASS>
403.030532255

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
41.448419751160344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amine

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
6.4778868156666665

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8771783497448938

> <JCHEM_POLAR_SURFACE_AREA>
29.020000000000003

> <JCHEM_REFRACTIVITY>
106.05139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Benzothiazolesulfenamide, N-(2-benzothiazolylthio)-N-(1,1-dimethylethyl)-

> <CAS>
3741-80-8

> <SYNONYMS>
n-(1,1-dimethylethyl)bis(2-benzothiazolesulfen)amide

$$$$