2-{[(4-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 118738
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: C1(=NCCN1)SCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CSC1=NCCN1
• InChI: InChI=1S/C11H14N2S/c1-9-2-4-10(5-3-9)8-14-11-12-6-7-13-11/h2-5H,6-8H2,1H3,(H,12,13)
• InChIKey: HCWDGESMKTYOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-{[(4-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• Synonyms: 2-[(4-methylbenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD00829962
• PubChem SID: 162102626
• PubChem CID: 731010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54721165
• LogD (pH = 7.4): 1.6969897
• Log P: 2.8773375
• Molar Refractivity: 61.9697 cm^3
• Polarizability: 23.685312 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.583

Product Information

• Purity: 95+%
• Salt Data: HCl