3-(carbamothioylamino)benzoic acid

• ChemBase ID: 52064
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: N(C(=S)N)c1cc(ccc1)C(=O)O
• Canonical SMILES: NC(=S)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
• InChIKey: JRQJYVACDJEUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamothioylamino)benzoic acid
• IUPAC Traditional name: 3-(carbamothioylamino)benzoic acid
• Synonyms: 1-(3-Carboxyphenyl)-2-thiourea; 3-[(aminocarbonothioyl)amino]benzoic acid; 1-(3-Carboxyphenyl)-2-thiourea; 1-(3-羧苯基)-2-硫脲

Database IDs

• CAS Number: 37182-75-5
• MDL Number: MFCD00060450
• PubChem SID: 162056827; 24879848
• PubChem CID: 820575

CALCULATED PROPERTIES

• Acid pKa: 3.9228292
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.15887265
• LogD (pH = 7.4): -1.7798293
• Log P: 1.4248631
• Molar Refractivity: 54.8448 cm^3
• Polarizability: 20.201925 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C; 187-191 °C(lit.); 191-193°C
• Hydrophobicity(logP): 0.834

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 96%
• Linear Formula: H2NC(S)NHC6H4CO2H

DETAILS

Sigma Aldrich - 560154

Packaging
1 g in glass bottle