Mrv1652306031609142D          

 22 23  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  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
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045408

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C(=S)SSC(=S)N(C)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2S4/c1-17(13-9-5-3-6-10-13)15(19)21-22-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3

> <INCHI_KEY>
RDQQCSOIXMZZQR-UHFFFAOYSA-N

> <FORMULA>
C16H16N2S4

> <MOLECULAR_WEIGHT>
364.56

> <EXACT_MASS>
364.019633219

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85962548953556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N-phenyl{[methyl(phenyl)carbamothioyl]disulfanyl}carbothioamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
6.048444000666667

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4955273358521103

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
108.79600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-phenyl[methyl(phenyl)carbamothioyl]disulfanylcarbothioamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
N,N'-dimethyldiphenylthiuram disulphide

> <CAS>
10591-84-1

$$$$