1-[(4-methylphenyl)methyl]-1H-imidazole-2-thiol

• ChemBase ID: 115482
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(n(ccn1)Cc1ccc(cc1)C)S
• Canonical SMILES: Cc1ccc(cc1)Cn1ccnc1S
• InChI: InChI=1S/C11H12N2S/c1-9-2-4-10(5-3-9)8-13-7-6-12-11(13)14/h2-7H,8H2,1H3,(H,12,14)
• InChIKey: RXOMFRZVVWAXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11201078
• PubChem SID: 162100325
• PubChem CID: 25880073

CALCULATED PROPERTIES

• Acid pKa: 8.240018
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8757582
• LogD (pH = 7.4): 3.0336912
• Log P: 3.0938036
• Molar Refractivity: 61.0464 cm^3
• Polarizability: 23.332754 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.974

Product Information

• Purity: 95+%