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

• ChemBase ID: 118606
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1C
• InChI: InChI=1S/C11H12N2OS/c1-13-10(7-12-11(13)15)8-3-5-9(14-2)6-4-8/h3-7H,1-2H3,(H,12,15)
• InChIKey: ISJSMIGFALWQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106922
• PubChem CID: 12008724

CALCULATED PROPERTIES

• Acid pKa: 10.242712
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8858964
• LogD (pH = 7.4): 1.8853272
• Log P: 1.8859037
• Molar Refractivity: 65.3785 cm^3
• Polarizability: 25.029722 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.937

Product Information

• Purity: 95+%