5-(4-methoxyphenyl)-1-(2-methylpropyl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 118608
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1CC(C)C
• InChI: InChI=1S/C14H18N2OS/c1-10(2)9-16-13(8-15-14(16)18)11-4-6-12(17-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,15,18)
• InChIKey: HKUOPKLMZARTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1-(2-methylpropyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1-(2-methylpropyl)-3H-imidazole-2-thione
• Synonyms: 1-isobutyl-5-(4-methoxyphenyl)-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• MDL Number: MFCD11992503
• PubChem SID: 162098485
• PubChem CID: 33680364

CALCULATED PROPERTIES

• Acid pKa: 10.235237
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1301994
• LogD (pH = 7.4): 3.1296203
• Log P: 3.1302068
• Molar Refractivity: 79.1227 cm^3
• Polarizability: 30.56582 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.25

Product Information

• Purity: 95+%