3-[[2-(4-Chlorophenyl)acetyl]carbamothioylamino]benzoic acid
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Basic information
- CAS
433943-50-1- Standard SMILES
O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(C(=O)O)c1- InChIKey
KJONFFKVGWXQMV-UHFFFAOYSA-N- Molecular formula
- C16H13ClN2O3S
- Average molar mass
- 348.8 g/mol
- Monoisotopic mass
- 348.0335411
Names & identifiers
- Preferred name
- 3-[[2-(4-Chlorophenyl)acetyl]carbamothioylamino]benzoic acid
- IUPAC
- 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzoic acid
- English name
- 3-[[[[(4-CHLOROPHENYL)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
- Molecular formula
- C16H13ClN2O3S
- Molecular weight
- 348.8
Names & synonyms
3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzoic acid433943-50-1Oprea1_606854DTXSID70403741AKOS0002894653-({[(4-Chlorophenyl)acetyl]carbamothioyl}amino)benzoic acid3-[[[[(4-CHLOROPHENYL)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACIDBENZOIC ACID, 3-[[[[(4-CHLOROPHENYL)ACETYL]AMINO]THIOXOMETHYL]AMINO]-Benzoic acid, 3-[[[[2-(4-chlorophenyl)acetyl]amino]thioxomethyl]amino]-
Database identifiers
- CAS
433943-50-1- PubChem CID
- 4504698
- DTXSID
DTXSID70403741
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 453
Physicochemical properties
- Density
- 1.465 · 1.465±0.06 g/cm3(Predicted)
- pka
- 4.06 · 4.06±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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