Mrv1572004221603032D          

  8  7  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    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
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016301

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N4S2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)

> <INCHI_KEY>
KCOYHFNCTWXETP-UHFFFAOYSA-N

> <FORMULA>
C2H6N4S2

> <MOLECULAR_WEIGHT>
150.22

> <EXACT_MASS>
150.003388557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.926127840831679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[thio(carbonoimidyl)]amino}carbamimidothioic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.9065247576974211

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.710012385202627

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9427518574127465

> <JCHEM_PKA_STRONGEST_BASIC>
14.284004566399307

> <JCHEM_POLAR_SURFACE_AREA>
71.76

> <JCHEM_REFRACTIVITY>
80.04220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[thio(carbonoimidyl)]amino}carbamimidothioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,5-Dithiobiurea

> <CAS>
142-46-1

> <SYNONYMS>
(carbamothioylamino)thiourea

$$$$