3-[(4-Tert-butylbenzoyl)carbamothioylamino]-4-chlorobenzoic acid
Basic information
- CAS
530132-43-5- Standard SMILES
CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1- InChIKey
WMGOOLZVIPMBKB-UHFFFAOYSA-N- Molecular formula
- C19H19ClN2O3S
- Average molar mass
- 390.9 g/mol
- Monoisotopic mass
- 390.0804913
Names & identifiers
- Preferred name
- 3-[(4-Tert-butylbenzoyl)carbamothioylamino]-4-chlorobenzoic acid
- IUPAC
- 3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-chlorobenzoic acid
- English name
- 4-Chloro-3-[[[[4-(1,1-dimethylethyl)benzoyl]amino]thioxomethyl]amino]-benzoic acid
- Molecular formula
- C19H19ClN2O3S
- Molecular weight
- 390.88
Names & synonyms
530132-43-53-[(4-tert-butylbenzoyl)carbamothioylamino]-4-chlorobenzoic acidDTXSID60403790AKOS000102959DB-3056963-{[(4-tert-Butylbenzoyl)carbamothioyl]amino}-4-chlorobenzoic acid4-Chloro-3-[[[[4-(1,1-dimethylethyl)benzoyl ]amino]thioxomethyl ]amino]-benzoic acid4-Chloro-3-[[[[4-(1,1-dimethylethyl)benzoyl]amino]thioxomethyl]amino]-benzoic acidBENZOIC ACID, 4-CHLORO-3-[[[[4-(1,1-DIMETHYLETHYL)BENZOYL]AMINO]THIOXOMETHYL]AMINO]-
Database identifiers
- CAS
530132-43-5- PubChem CID
- 4506000
- DTXSID
DTXSID60403790
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 541
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Related reactions
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Compound notes
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