Mrv1572004191601152D          

  7  6  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004257

> <DATABASE_NAME>
chemdb

> <SMILES>
SC(=N)NC(S)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)

> <INCHI_KEY>
JIRRNZWTWJGJCT-UHFFFAOYSA-N

> <FORMULA>
C2H5N3S2

> <MOLECULAR_WEIGHT>
135.2

> <EXACT_MASS>
134.992489521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
12.49842338047991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[thio(carbonoimidyl)]amino}methanimidothioic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
2.351684293990536

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.765641099942358

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3273118847696903

> <JCHEM_PKA_STRONGEST_BASIC>
15.301030000597867

> <JCHEM_POLAR_SURFACE_AREA>
59.730000000000004

> <JCHEM_REFRACTIVITY>
55.5124

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[thio(carbonoimidyl)]amino}methanimidothioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dithiobiuret

> <CAS>
541-53-7

> <SYNONYMS>
(carbamothioylamino)methanethioamide; 2,4-Dithiobiuret; Thioimidodicarbonic diamide ([(H2N)C(S)]2NH)

$$$$