Basic information
- CAS
530130-81-5- Standard SMILES
CCCC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl- InChIKey
OJCALLQKESMGGX-UHFFFAOYSA-N- Molecular formula
- C12H13ClN2O3S
- Average molar mass
- 300.76 g/mol
- Monoisotopic mass
- 300.0335411
Names & identifiers
- Preferred name
- 3-[(Butanoylcarbamothioyl)amino]-4-chlorobenzoic acid
- IUPAC
- 3-(butanoylcarbamothioylamino)-4-chlorobenzoic acid
- English name
- 4-Chloro-3-[[[(1-oxobutyl)amino]thioxomethyl]amino]-benzoic acid
- Molecular formula
- C12H13ClN2O3S
- Molecular weight
- 300.76
Names & synonyms
530130-81-5STK0172323-[(butanoylcarbamothioyl)amino]-4-chlorobenzoic acid4-CHLORO-3-[[[(1-OXOBUTYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACIDDTXSID50359333AKOS000102570DB-324939AN-465/415225813-{[(butyrylamino)carbonothioyl]amino}-4-chlorobenzoic acid3-{[(butyrylamino)carbothioyl]amino}-4-chlorobenzoic acid4-CHLORO-3-[[[(1-OXOBUTYL)AMINO]THIOXOMETHYL ]AMINO]-BENZOIC ACIDBENZOIC ACID, 4-CHLORO-3-[[[(1-OXOBUTYL)AMINO]THIOXOMETHYL]AMINO]-
Database identifiers
- CAS
530130-81-5- PubChem CID
- 959631
- DTXSID
DTXSID50359333
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 365
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…