1-ethyl-5-(4-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116706
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)CC
• Canonical SMILES: CCn1c(S)ncc1c1ccc(cc1)C
• InChI: InChI=1S/C12H14N2S/c1-3-14-11(8-13-12(14)15)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,13,15)
• InChIKey: NNZAHVRRMFWZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(4-methylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-ethyl-5-(4-methylphenyl)imidazole-2-thiol
• Synonyms: 1-ethyl-5-(4-methylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06655470
• PubChem SID: 162102193
• PubChem CID: 4962051

CALCULATED PROPERTIES

• Acid pKa: 8.418307
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1723588
• LogD (pH = 7.4): 3.2533498
• Log P: 3.2933648
• Molar Refractivity: 66.1961 cm^3
• Polarizability: 26.573368 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.447
• Hydrophobicity(logP): 3.945

Product Information

• Purity: 95%; 95+%