Mrv0541 05041400002D          

  6  6  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016982

> <DATABASE_NAME>
chemdb

> <SMILES>
N=C1NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)

> <INCHI_KEY>
RAIPHJJURHTUIC-UHFFFAOYSA-N

> <FORMULA>
C3H4N2S

> <MOLECULAR_WEIGHT>
100.142

> <EXACT_MASS>
100.009518828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.337151688193414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,3-thiazol-2-imine

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.48977092133333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.695955664665076

> <JCHEM_PKA_STRONGEST_BASIC>
8.665263696252062

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
37.4035

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abadol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Aminothiazole

> <CAS>
96-50-4

$$$$