Mrv0541 05041412182D          

  5  4  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004052

> <DATABASE_NAME>
chemdb

> <SMILES>
NNC(S)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)

> <INCHI_KEY>
BRWIZMBXBAOCCF-UHFFFAOYSA-N

> <FORMULA>
CH5N3S

> <MOLECULAR_WEIGHT>
91.136

> <EXACT_MASS>
91.020417865

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.446640127483203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-aminocarbamimidothioic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
0.4363595368570685

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0009549781593758

> <JCHEM_PKA_STRONGEST_BASIC>
14.763162598744096

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
45.305200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-aminocarbamimidothioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thiosemicarbazide

> <CAS>
79-19-6

> <SYNONYMS>
aminothiourea; Hydrazinecarbothioamide

$$$$