3-[[2-(4-Chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]-4-methylbenzoic acid
Basic information
- CAS
461416-52-4- Standard SMILES
Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)COc1cc(C)c(Cl)c(C)c1- InChIKey
UNVXAODLMMSWDF-UHFFFAOYSA-N- Molecular formula
- C19H19ClN2O4S
- Average molar mass
- 406.9 g/mol
- Monoisotopic mass
- 406.075406
Names & identifiers
- Preferred name
- 3-[[2-(4-Chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]-4-methylbenzoic acid
- IUPAC
- 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]-4-methylbenzoic acid
- English name
- 3-[[[[(4-CHLORO-3,5-DIMETHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-4-METHYL-BENZOIC ACID
- Molecular formula
- C19H19ClN2O4S
- Molecular weight
- 406.88
Names & synonyms
3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]carbamothioylamino]-4-methylbenzoic acidOprea1_491485461416-52-4DTXSID90403844AKOS0002913173-({[(4-Chloro-3,5-dimethylphenoxy)acetyl]carbamothioyl}amino)-4-methylbenzoic acid3-[[[[(4-CHLORO-3,5-DIMETHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-4-METHYL-BENZOIC ACIDBENZOIC ACID, 3-[[[[(4-CHLORO-3,5-DIMETHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-4-METHYL-Benzoic acid, 3-[[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]thioxomethyl]amino]-4-methyl-
Database identifiers
- CAS
461416-52-4- PubChem CID
- 4512876
- DTXSID
DTXSID90403844
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 550
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Compound notes
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