1-(3-aminophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 255196
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1(c(ncc1)S)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1ccnc1S
• InChI: InChI=1S/C9H9N3S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,10H2,(H,11,13)
• InChIKey: SCIVPQIWAHBYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(3-aminophenyl)imidazole-2-thiol
• Synonyms: 1-(3-aminophenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD09971475
• PubChem SID: 164311106
• PubChem CID: 21292778

CALCULATED PROPERTIES

• Acid pKa: 8.245749
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2954477
• LogD (pH = 7.4): 1.4147243
• Log P: 1.4735
• Molar Refractivity: 66.1899 cm^3
• Polarizability: 21.624842 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.792

Product Information

• Purity: 95%