Mrv1572004191601192D          

  8  7  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
    1.2375   -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 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
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004359

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=NNC(S)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)

> <INCHI_KEY>
FQUDPIIGGVBZEQ-UHFFFAOYSA-N

> <FORMULA>
C4H9N3S

> <MOLECULAR_WEIGHT>
131.2

> <EXACT_MASS>
131.051718476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.823664068785078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(propan-2-ylidene)amino]carbamimidothioic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.5889986940700149

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.019923389168664

> <JCHEM_PKA_STRONGEST_BASIC>
5.357833055326488

> <JCHEM_POLAR_SURFACE_AREA>
48.24

> <JCHEM_REFRACTIVITY>
57.473000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetone thiosemicarbazide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetone thiosemicarbazide

> <CAS>
1752-30-3

> <SYNONYMS>
[(propan-2-ylidene)amino]thiourea

$$$$