5-(4-methylphenyl)-1-(prop-2-en-1-yl)-1H-imidazole-2-thiol

• ChemBase ID: 116707
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)CC=C
• Canonical SMILES: C=CCn1c(S)ncc1c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2S/c1-3-8-15-12(9-14-13(15)16)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,14,16)
• InChIKey: NJZZOWKNVPTPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1-(prop-2-en-1-yl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-methylphenyl)-1-(prop-2-en-1-yl)imidazole-2-thiol
• Synonyms: 1-allyl-5-(4-methylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986821
• PubChem SID: 162101908
• PubChem CID: 33678921

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.41718
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5540476
• LogD (pH = 7.4): 3.6278238
• Log P: 3.6678066
• Molar Refractivity: 70.6102 cm^3
• Polarizability: 28.274403 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Partition Coefficient: 3.768

Product Information

• Purity: 95+%