Mrv0541 02241205362D          

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
T3D0760

> <DATABASE_NAME>
t3db

> <SMILES>
[NH4+].[S-]C#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3

> <INCHI_KEY>
SOIFLUNRINLCBN-UHFFFAOYSA-N

> <FORMULA>
CH4N2S

> <MOLECULAR_WEIGHT>
76.121

> <EXACT_MASS>
76.009518828

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.748552853899979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ammonium cyanosulfanide

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.5057528946666666

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49709613151900633

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
16.0894

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ammonium thiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0760

> <NAME>
Ammonium thiocyanate

> <CAS>
1762-95-4

> <SYNONYMS>
Ammonium isothiocyanate; Ammonium rhodanate; Ammonium rhodanide; Ammonium sulfocyanate; Ammonium sulfocyanide; Ammonium thiocyanate, ammonium thiosulfate solution; Ammonium thiocyanic acid; Ammoniumrhodanid; NH4NCS; Rhodanid; Rhodanine, ammonium salt; Thiocyanic acid; Thiocyanic acid ammonium salt; Thiocyanic acid, ammonium salt; Trans-aid; Weedazol tl

> <TYPES>
Inorganic Compound; Organic Compound; Cyanide Compound; Nitrile; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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