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

• ChemBase ID: 230883
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: c1(c([nH]c(=S)[nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]c(=S)[nH]c1c1ccc(cc1)OC
• InChI: InChI=1S/C17H16N2O2S/c1-20-13-7-3-11(4-8-13)15-16(19-17(22)18-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H2,18,19,22)
• InChIKey: NZKLDYYRLVFZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(4-methoxyphenyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 4,5-bis(4-methoxyphenyl)-1,3-dihydroimidazole-2-thione
• Synonyms: 4,5-Bis-(4-methoxy-phenyl)-1,3-dihydro-imidazole-2-thione

Database IDs

• CAS Number: 39908-69-5
• MDL Number: MFCD00403926
• PubChem SID: 164286793
• PubChem CID: 1221699

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.53121
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8024235
• LogD (pH = 7.4): 2.7995026
• Log P: 2.802461
• Molar Refractivity: 92.6281 cm^3
• Polarizability: 35.371468 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.528

Product Information

• Purity: 95%