1-Chloro-3-[(cyanocarbonothioyl)amino]benzene
Basic information
- CAS
4968-46-1- Standard SMILES
N#CC(=S)Nc1cccc(Cl)c1- InChIKey
QUILNKKTILOYNC-UHFFFAOYSA-N- Molecular formula
- C8H5ClN2S
- Average molar mass
- 196.66 g/mol
- Monoisotopic mass
- 195.986197
Names & identifiers
- Preferred name
- 1-Chloro-3-[(cyanocarbonothioyl)amino]benzene
- IUPAC
- N-(3-chlorophenyl)-1-cyanomethanethioamide
- English name
- N-(3-Chlorophenyl)-1-cyanothioformamide
- Molecular formula
- C8H5ClN2S
- Molecular weight
- 196.66
Names & synonyms
4968-46-1(3-chlorophenyl)carbamothioyl cyanideNSC369316N-(3-Chlorophenyl)-1-cyanothioformamide1-Chloro-3-[(cyanocarbonothioyl)amino]benzeneCHEMBL2005875DTXSID30404890NSC-369316NCI60_003399N-(3-chlorophenyl)cyanothioformanilideCarbonocyanidothioic amide, N-(3-chlorophenyl)-
Database identifiers
- CAS
4968-46-1- PubChem CID
- 4613403
- DTXSID
DTXSID30404890- ChEMBL
CHEMBL2005875- Nikkaji
- J265.533K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 67.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 88 · 88-91.5 °C
- Boiling point
- 288.1 · 288.1±42.0 °C(Predicted)
- Density
- 1.449 · 1.449±0.06 g/cm3(Predicted)
- pka
- 8.04 · 8.04±0.70(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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