Mrv0541 08291403412D          

  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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003463

> <DATABASE_NAME>
chemdb

> <SMILES>
SC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)

> <INCHI_KEY>
PDQAZBWRQCGBEV-UHFFFAOYSA-N

> <FORMULA>
C3H6N2S

> <MOLECULAR_WEIGHT>
102.158

> <EXACT_MASS>
102.025168892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.26824299533896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydro-1H-imidazole-2-thiol

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.9977706944117033

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4910856993328965

> <JCHEM_PKA_STRONGEST_BASIC>
14.344061839808635

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
27.6157

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene thiourea

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4503

> <NAME>
Ethylenethiourea

> <CAS>
96-45-7

> <SYNONYMS>
2-Mercaptoimidazoline, 2-Imidazolidinethione; Ethylene thiourea; Ethylenthiourea (ETU); imidazolidine-2-thione

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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