Basic information
- CAS
637728-16-6- Standard SMILES
CC(C)C(=O)NC(=S)Nc1ccc(Br)cc1C(=O)O- InChIKey
DKUMOPMSUXYILS-UHFFFAOYSA-N- Molecular formula
- C12H13BrN2O3S
- Average molar mass
- 345.21 g/mol
- Monoisotopic mass
- 343.98303
Names & identifiers
- Preferred name
- 5-Bromo-2-(2-methylpropanoylcarbamothioylamino)benzoic acid
- IUPAC
- 5-bromo-2-(2-methylpropanoylcarbamothioylamino)benzoic acid
- English name
- 5-BROMO-2-[[[(2-METHYL-1-OXOPROPYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
- Molecular formula
- C12H13BrN2O3S
- Molecular weight
- 345.21
Names & synonyms
5-bromo-2-(2-methylpropanoylcarbamothioylamino)benzoic acid637728-16-6DTXSID00359348AKOS0002931065-Bromo-2-{[(2-methylpropanoyl)carbamothioyl]amino}benzoic acid5-BROMO-2-[[[(2-METHYL-1-OXOPROPYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACIDBENZOIC ACID, 5-BROMO-2-[[[(2-METHYL-1-OXOPROPYL)AMINO]THIOXOMETHYL]AMINO]-
Database identifiers
- CAS
637728-16-6- PubChem CID
- 960509
- DTXSID
DTXSID00359348
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 376
Physicochemical properties
- Density
- 1.606 · 1.606±0.06 g/cm3(Predicted)
- pka
- 3.07 · 3.07±0.36(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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