Phenithionate
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Basic information
- CAS
83538-74-3- Standard SMILES
O=C(S)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1-c1ccccc1- InChIKey
IEACVJXGZMTIIW-UHFFFAOYSA-N- Molecular formula
- C19H15N3O3S
- Average molar mass
- 365.4 g/mol
- Monoisotopic mass
- 365.08341252
Overview
structure given in first source
Names & identifiers
- Preferred name
- Phenithionate
- IUPAC
- [4-(4-nitroanilino)-2-phenylphenyl]carbamothioic S-acid
- English name
- Carbamothioic acid, (4-((4-nitrophenyl)amino)phenyl)-, O-phenyl ester
- Molecular formula
- C19H15N3O3S
- Molecular weight
- 365.41
Names & synonyms
PhenithionateDTXSID50232430Phenyl-4-nitrodiphenylamine-4'-thiocarbamateCarbamothioic acid, (4-((4-nitrophenyl)amino)phenyl)-, O-phenyl esterRefChem:172701DTXCID5015492183538-74-3[5-(4-Nitroanilino)[1,1'-biphenyl]-2-yl]carbamothioic S-acidCPhenithionateO-phenyl (4-((4-nitrophenyl)amino)phenyl)carbamothioateCarbamothioic acid, [4-[(4-nitrophenyl)amino]phenyl]-, O-phenyl ester (9CI)
Database identifiers
- CAS
83538-74-3- PubChem CID
- 5487655
- DTXSID
DTXSID50232430
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 88 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 485
Physicochemical properties
- Boiling point
- 534.3 · 534.3±60.0 °C(Predicted)
- Density
- 1.404 · 1.404±0.06 g/cm3(Predicted)
- pka
- 11.58 · 11.58±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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