Basic information
- CAS
1223-42-3- Standard SMILES
O=C(O)c1ccc(NC(=S)Nc2ccccc2)cc1- InChIKey
YZKFAIKNFGGKER-UHFFFAOYSA-N- Molecular formula
- C14H12N2O2S
- Average molar mass
- 272.32 g/mol
- Monoisotopic mass
- 272.0619488
Names & identifiers
- Preferred name
- Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-
- IUPAC
- 4-(phenylcarbamothioylamino)benzoic acid
Names & synonyms
1223-42-3Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-4-(((Phenylamino)thioxomethyl)amino)benzoic acidDTXSID601535661-(2-carboxyphenyl)-3-phenyl-2-thiourea4-{[(phenylamino)thioxomethyl]amino}benzoic acidRefChem:565826DTXCID4076057664-895-54-(3-phenylthioureido)benzoic acid4-[(phenylcarbamothioyl)amino]benzoic acidF0862-0558
Show more names
4-(phenylcarbamothioylamino)benzoic acidCHEMBL8950Oprea1_672163MLS000697019SCHEMBL11517919HMS2519A04p-(3-phenylthioureido)benzoic acidSMSSF-0061755
Database identifiers
- CAS
1223-42-3- PubChem CID
- 701031
- DTXSID
DTXSID60153566- ChEMBL
CHEMBL8950- EC Number
- 664-895-5
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 321
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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