3-{[(Phenylacetyl)carbamothioyl]amino}benzoic acid
Basic information
- CAS
433967-43-2- Standard SMILES
O=C(Cc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1- InChIKey
WHISJOAVLQCJDC-UHFFFAOYSA-N- Molecular formula
- C16H14N2O3S
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.07251349
Names & identifiers
- Preferred name
- 3-{[(Phenylacetyl)carbamothioyl]amino}benzoic acid
- IUPAC
- 3-[(2-phenylacetyl)carbamothioylamino]benzoic acid
- English name
- 3-[[[(PHENYLACETYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
- Molecular formula
- C16H14N2O3S
- Molecular weight
- 314.36
Names & synonyms
3-{[(phenylacetyl)carbamothioyl]amino}benzoic acidSTK046076Oprea1_607751433967-43-2DTXSID10403740AKOS0002894663-[[[(PHENYLACETYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACIDBENZOIC ACID, 3-[[[(PHENYLACETYL)AMINO]THIOXOMETHYL]AMINO]-Benzoic acid, 3-[[[(2-phenylacetyl)amino]thioxomethyl]amino]-
Database identifiers
- CAS
433967-43-2- PubChem CID
- 4504697
- DTXSID
DTXSID10403740
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 422
Physicochemical properties
- Density
- 1.39 · 1.390±0.06 g/cm3(Predicted)
- pka
- 4.06 · 4.06±0.10(Predicted)
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Related reactions
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Compound notes
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