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

• ChemBase ID: 116695
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1C)S
• InChI: InChI=1S/C11H12N2S/c1-8-3-5-9(6-4-8)10-7-12-11(14)13(10)2/h3-7H,1-2H3,(H,12,14)
• InChIKey: VMZQEGXILQTNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04112442
• PubChem SID: 162102191
• PubChem CID: 723537

CALCULATED PROPERTIES

• Acid pKa: 8.380065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8100803
• LogD (pH = 7.4): 2.8931017
• Log P: 2.9365568
• Molar Refractivity: 61.4475 cm^3
• Polarizability: 24.726435 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.106
• Hydrophobicity(logP): 3.417

Product Information

• Purity: 95%; 95+%