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

• ChemBase ID: 118610
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCn1c(=S)[nH]cc1c1ccc(cc1)OC
• InChI: InChI=1S/C13H16N2O2S/c1-16-8-7-15-12(9-14-13(15)18)10-3-5-11(17-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,18)
• InChIKey: VFAZUDZHTZDPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106923
• PubChem CID: 33680371

CALCULATED PROPERTIES

• Acid pKa: 10.231694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8389208
• LogD (pH = 7.4): 1.838337
• Log P: 1.8389282
• Molar Refractivity: 76.422 cm^3
• Polarizability: 29.396038 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.855

Product Information

• Purity: 95+%