4-{[(Phenoxyacetyl)carbamothioyl]amino}benzoic acid
Basic information
- CAS
87998-76-3- Standard SMILES
O=C(COc1ccccc1)NC(=S)Nc1ccc(C(=O)O)cc1- InChIKey
QDIPIERKIDIUFF-UHFFFAOYSA-N- Molecular formula
- C16H14N2O4S
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.06742811
Overview
See also: 4-(3-(2-Phenoxyacetyl)-2-thioureido)benzoic acid (annotation moved to).
Names & identifiers
- Preferred name
- 4-{[(Phenoxyacetyl)carbamothioyl]amino}benzoic acid
- IUPAC
- 4-[(2-phenoxyacetyl)carbamothioylamino]benzoic acid
- English name
- 4-[[[(PHENOXYACETYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
- Molecular formula
- C16H14N2O4S
- Molecular weight
- 330.36
Names & synonyms
87998-76-3NSC2163444-{[(Phenoxyacetyl)carbamothioyl]amino}benzoic acidSCHEMBL7822012DTXSID40402266AKOS000109422NSC-2163444-({[(phenoxyacetyl)amino]carbothioyl}amino)benzoic acid4-(3-(2-PHENOXYACETYL)-2-THIOUREIDO)BENZOIC ACID4-[[[(PHENOXYACETYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACIDBENZOIC ACID, 4-[[[(PHENOXYACETYL)AMINO]THIOXOMETHYL]AMINO]-Benzoic acid, 4-[[[(2-phenoxyacetyl)amino]thioxomethyl]amino]-
Database identifiers
- CAS
87998-76-3- PubChem CID
- 4351997
- DTXSID
DTXSID40402266
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 430
Physicochemical properties
- Symbol(GHS)
- 9 · GHS09,GHS06
- Signal word
- Danger
- Hazard statements
- 315 · H315-H400-H301-H319-H335
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS09,GHS06
- Hazard statements
- H315-H400-H301-H319-H335
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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