4-(carbamothioylamino)benzoic acid

• ChemBase ID: 52065
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: N(C(=S)N)c1ccc(cc1)C(=O)O
• Canonical SMILES: NC(=S)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
• InChIKey: FOYDMXZTPAEILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamothioylamino)benzoic acid
• IUPAC Traditional name: 4-(carbamothioylamino)benzoic acid
• Synonyms: 1-(4-Carboxyphenyl)-2-thiourea; N-Phenylthiourea-4-carboxylic acid; 4-Thioureidobenzoic acid; N-(4-Carboxyphenyl)thiourea; 4-[(aminocarbonothioyl)amino]benzoic acid; N-(4-羧苯基)硫脲

Database IDs

• CAS Number: 7366-56-5
• EC Number: 230-910-5
• MDL Number: MFCD00041187
• Beilstein Number: 2805627
• PubChem SID: 162056828
• PubChem CID: 736216

CALCULATED PROPERTIES

• Acid pKa: 4.180752
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.08791455
• LogD (pH = 7.4): -1.6240951
• Log P: 1.4248631
• Molar Refractivity: 54.8448 cm^3
• Polarizability: 20.201773 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 185°C; 255°C; ca 255°C dec.
• Hydrophobicity(logP): 0.834

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 97%