5-(4-bromophenyl)-1-(furan-2-ylmethyl)-1H-imidazole-2-thiol

• ChemBase ID: 116726
• Molecular Formular: C14H11BrN2OS
• Molecular Mass: 335.21894
• Monoisotopic Mass: 333.97754598
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)Cc1occc1
• Canonical SMILES: Brc1ccc(cc1)c1cnc(n1Cc1ccco1)S
• InChI: InChI=1S/C14H11BrN2OS/c15-11-5-3-10(4-6-11)13-8-16-14(19)17(13)9-12-2-1-7-18-12/h1-8H,9H2,(H,16,19)
• InChIKey: AYSHKXMMGPMNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1-(furan-2-ylmethyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-1-(furan-2-ylmethyl)imidazole-2-thiol
• Synonyms: 5-(4-bromophenyl)-1-(2-furylmethyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986836
• PubChem SID: 162101832
• PubChem CID: 33678985

CALCULATED PROPERTIES

• Acid pKa: 7.4276686
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8679838
• LogD (pH = 7.4): 3.7019928
• Log P: 3.9766078
• Molar Refractivity: 81.0326 cm^3
• Polarizability: 32.060158 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.759

Product Information

• Purity: 95+%