5-(4-bromophenyl)-1-[3-(propan-2-yloxy)propyl]-1H-imidazole-2-thiol

• ChemBase ID: 241144
• Molecular Formular: C15H19BrN2OS
• Molecular Mass: 355.29316
• Monoisotopic Mass: 354.04014624
• SMILES: n1(c(cnc1S)c1ccc(cc1)Br)CCCOC(C)C
• Canonical SMILES: CC(OCCCn1c(S)ncc1c1ccc(cc1)Br)C
• InChI: InChI=1S/C15H19BrN2OS/c1-11(2)19-9-3-8-18-14(10-17-15(18)20)12-4-6-13(16)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,20)
• InChIKey: OBEZPQOXWFRTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1-[3-(propan-2-yloxy)propyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-1-(3-isopropoxypropyl)imidazole-2-thiol
• Synonyms: 5-(4-bromophenyl)-1-(3-isopropoxypropyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06364476
• PubChem SID: 164297054
• PubChem CID: 4961590

CALCULATED PROPERTIES

• Acid pKa: 7.888965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8626037
• LogD (pH = 7.4): 3.8596725
• Log P: 3.9782553
• Molar Refractivity: 89.1054 cm^3
• Polarizability: 35.479126 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.708

Product Information

• Purity: 95%