Mrv1572004221603072D          

 12  7  0  0  0  0            999 V2000
   -1.8259   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -1.2833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.0458    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    1.7465    0.3667    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  2   8  -1   9   1
M  END
> <DATABASE_ID>
CHEM016414

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.O.[Na+].CCN(CC)C([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2/q;+1;;;/p-1

> <INCHI_KEY>
WWGXHTXOZKVJDN-UHFFFAOYSA-M

> <FORMULA>
C5H16NNaO3S2

> <MOLECULAR_WEIGHT>
225.3

> <EXACT_MASS>
225.04693001

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
16.077619435279153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (diethylcarbamothioyl)sulfanide trihydrate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.0074607299999996

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.001002081018951

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
45.7579

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (diethylcarbamothioyl)sulfanide trihydrate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sodium diethyldithiocarbamate trihydrate

> <CAS>
20624-25-3

> <SYNONYMS>
sodium (diethylcarbamothioyl)sulfanide trihydrate

$$$$