Mrv0541 03201314102D          

 10  9  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    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
   -1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 S   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
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004156

> <DATABASE_NAME>
chemdb

> <SMILES>
SC(S)=NCCN=C(S)S

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)

> <INCHI_KEY>
AWYFNIZYMPNGAI-UHFFFAOYSA-N

> <FORMULA>
C4H8N2S4

> <MOLECULAR_WEIGHT>
212.38

> <EXACT_MASS>
211.957031026

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.419364854446208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(disulfanylmethylidene)amino]ethyl}-1-sulfanylmethanimidothioic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
2.1382890123745137

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-3.6493567963643825

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.539994091954665

> <JCHEM_PKA_STRONGEST_BASIC>
12.43673733938503

> <JCHEM_POLAR_SURFACE_AREA>
24.72

> <JCHEM_REFRACTIVITY>
56.5902

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(disulfanylmethylidene)amino]ethyl}-1-sulfanylmethanimidothioic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethylenebisdithiocarbamic acid, salts & esters

> <CAS>
111-54-6

$$$$