Mrv1572004221603262D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016957

> <DATABASE_NAME>
chemdb

> <SMILES>
SC(=N)NCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)

> <INCHI_KEY>
HTKFORQRBXIQHD-UHFFFAOYSA-N

> <FORMULA>
C4H8N2S

> <MOLECULAR_WEIGHT>
116.18

> <EXACT_MASS>
116.04081944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.265605497530268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(prop-2-en-1-yl)carbamimidothioic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
1.6768692079241219

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3865375268497306

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000011963389

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
44.2656

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(prop-2-en-1-yl)carbamimidothioic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Allylthiourea

> <CAS>
109-57-9

$$$$