4-[(aminocarbamothioyl)amino]benzoic acid

• ChemBase ID: 52063
• Molecular Formular: C8H9N3O2S
• Molecular Mass: 211.24096
• Monoisotopic Mass: 211.04154754
• SMILES: NNC(=S)Nc1ccc(cc1)C(=O)O
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H9N3O2S/c9-11-8(14)10-6-3-1-5(2-4-6)7(12)13/h1-4H,9H2,(H,12,13)(H2,10,11,14)
• InChIKey: DKMVMRDKDAUDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(aminocarbamothioyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(aminocarbamothioyl)amino]benzoic acid
• Synonyms: 4-(4-Carboxyphenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 206559-48-0
• MDL Number: MFCD00060584
• PubChem SID: 162056826
• PubChem CID: 2757378

CALCULATED PROPERTIES

• Acid pKa: 4.2963705
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.21689981
• LogD (pH = 7.4): -1.9224173
• Log P: 0.7416432
• Molar Refractivity: 59.3289 cm^3
• Polarizability: 21.636265 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false