Mrv0541 02241217082D          

  4  3  0  0  0  0            999 V2000
    0.0409   -0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4891

> <DATABASE_NAME>
t3db

> <SMILES>
NC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)

> <INCHI_KEY>
UMGDCJDMYOKAJW-UHFFFAOYSA-N

> <FORMULA>
CH4N2S

> <MOLECULAR_WEIGHT>
76.121

> <EXACT_MASS>
76.009518828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.141024059749256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiourea

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-0.4739642773333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873046384703176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0000003721714186

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
21.133499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiourea

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4891

> <NAME>
Thiourea

> <CAS>
62-56-6

> <SYNONYMS>
(NH2)2CS; 2-Thio-Pseudourea; 2-Thio-Urea; 2-Thiopseudourea; 2-Thiourea; beta -thiopseudourea; beta-Thiopseudourea; Carbonothioic diamide; H2NC(S)NH2; Isothiourea; Pseudothiourea; Sulfocarbamide; Sulfourea; Sulfouren; Sulourea; Thio-Urea; Thiocarbamid; Thiocarbamide; Thiocarbonic acid diamide; Thiocarbonic diamide; Thioharnstoff; Thiokarbamid; Thiomocovina; Thiourea, acs; Thiurea; Thiuronium; THU; TOU; Tsizp 34; TU; Urea, thio- (8CI)

> <TYPES>
Organic Compound; Indicator and Reagent; Amine; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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