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

• ChemBase ID: 114425
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: [nH]1c(=S)[nH]cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)[nH]1
• InChI: InChI=1S/C10H10N2OS/c1-13-8-4-2-7(3-5-8)9-6-11-10(14)12-9/h2-6H,1H3,(H2,11,12,14)
• InChIKey: ZGWRBVZEHVWOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652769
• PubChem SID: 162100639
• PubChem CID: 13290698

CALCULATED PROPERTIES

• Acid pKa: 9.807177
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6622078
• LogD (pH = 7.4): 1.660658
• Log P: 1.6622276
• Molar Refractivity: 60.4818 cm^3
• Polarizability: 23.18456 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.604

Product Information

• Purity: 95+%