Mrv1572004191604202D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015104

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)

> <INCHI_KEY>
MZGNSEAPZQGJRB-UHFFFAOYSA-N

> <FORMULA>
C3H7NS2

> <MOLECULAR_WEIGHT>
121.22

> <EXACT_MASS>
121.001991577

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.519470207353642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl[sulfanyl(carbonothioyl)]amine

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2938448206666664

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.014062646396084

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
35.5185

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[sulfanyl(carbonothioyl)]amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carbamodithioic acid, N,N-dimethyl-

> <CAS>
79-45-8

$$$$