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

• ChemBase ID: 116574
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: C1(=NCCN1)SCc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CSC1=NCCN1)C
• InChI: InChI=1S/C12H16N2S/c1-9-3-4-10(2)11(7-9)8-15-12-13-5-6-14-12/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)
• InChIKey: GWRHOVMHAYUDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661054
• PubChem SID: 162101792
• PubChem CID: 33678742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0606514
• LogD (pH = 7.4): 2.210502
• Log P: 3.390759
• Molar Refractivity: 67.0109 cm^3
• Polarizability: 25.451086 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.916

Product Information

• Purity: 95+%
• Salt Data: HCl