5-(4-fluorophenyl)-1-(2-methylpropyl)-1H-imidazole-2-thiol

• ChemBase ID: 248454
• Molecular Formular: C13H15FN2S
• Molecular Mass: 250.3350032
• Monoisotopic Mass: 250.09399771
• SMILES: n1(c(cnc1S)c1ccc(cc1)F)CC(C)C
• Canonical SMILES: CC(Cn1c(S)ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C13H15FN2S/c1-9(2)8-16-12(7-15-13(16)17)10-3-5-11(14)6-4-10/h3-7,9H,8H2,1-2H3,(H,15,17)
• InChIKey: QZXYZWWNYNGJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1-(2-methylpropyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-fluorophenyl)-1-(2-methylpropyl)imidazole-2-thiol
• Synonyms: 5-(4-fluorophenyl)-1-isobutyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655542
• PubChem SID: 164304364
• PubChem CID: 4962105

CALCULATED PROPERTIES

• Acid pKa: 7.8986025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.68992
• LogD (pH = 7.4): 3.6937032
• Log P: 3.8101406
• Molar Refractivity: 70.3669 cm^3
• Polarizability: 28.081066 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.523

Product Information

• Purity: 95%