3-[[5-(4-Bromophenyl)furan-2-carbonyl]carbamothioylamino]-4-methylbenzoic acid
Basic information
- CAS
461399-85-9- Standard SMILES
Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1- InChIKey
VMPZUZPYNPHKJJ-UHFFFAOYSA-N- Molecular formula
- C20H15BrN2O4S
- Average molar mass
- 459.3 g/mol
- Monoisotopic mass
- 457.99359
Names & identifiers
- Preferred name
- 3-[[5-(4-Bromophenyl)furan-2-carbonyl]carbamothioylamino]-4-methylbenzoic acid
- IUPAC
- 3-[[5-(4-bromophenyl)furan-2-carbonyl]carbamothioylamino]-4-methylbenzoic acid
- English name
- 3-[[[[[5-(4-BROMOPHENYL)-2-FURANYL]CARBONYL]AMINO]THIOXOMETHYL]AMINO]-4-METHYL-BENZOIC ACID
- Molecular formula
- C20H15BrN2O4S
- Molecular weight
- 459.31
Names & synonyms
461399-85-93-[[5-(4-bromophenyl)furan-2-carbonyl]carbamothioylamino]-4-methylbenzoic acid3-[[[[[5-(4-BROMOPHENYL)-2-FURANYL]CARBONYL]AMINO]THIOXOMETHYL]AMINO]-4-METHYL-BENZOIC ACIDDTXSID20367829AKOS000291321AP-970/410725733-({[5-(4-Bromophenyl)furan-2-carbonyl]carbamothioyl}amino)-4-methylbenzoic acid3-[({[5-(4-bromophenyl)-2-furoyl]amino}carbonothioyl)amino]-4-methylbenzoic acid3-[({[5-(4-bromophenyl)-2-furoyl]amino}carbothioyl)amino]-4-methylbenzoic acidBENZOIC ACID, 3-[[[[[5-(4-BROMOPHENYL)-2-FURANYL]CARBONYL]AMINO]THIOXOMETHYL]AMINO]-4-METHYL-
Database identifiers
- CAS
461399-85-9- PubChem CID
- 2295433
- DTXSID
DTXSID20367829
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 597
Physicochemical properties
- Density
- 1.574 · 1.574±0.06 g/cm3(Predicted)
- pka
- 4.22 · 4.22±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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