4-benzyl-5-methyl-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 234443
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(=S)[nH]c(c([nH]1)C)Cc1ccccc1
• Canonical SMILES: Cc1[nH]c(=S)[nH]c1Cc1ccccc1
• InChI: InChI=1S/C11H12N2S/c1-8-10(13-11(14)12-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,14)
• InChIKey: PUBLWZQCQIJQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-methyl-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 4-benzyl-5-methyl-1,3-dihydroimidazole-2-thione
• Synonyms: 4-benzyl-5-methyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• MDL Number: MFCD06357852
• PubChem SID: 164290353
• PubChem CID: 2512554

CALCULATED PROPERTIES

• Acid pKa: 9.899854
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.5824502
• LogD (pH = 7.4): 2.5811977
• Log P: 2.5824661
• Molar Refractivity: 64.5927 cm^3
• Polarizability: 24.315823 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%