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

• ChemBase ID: 118593
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1(c(=S)[nH]cc1c1ccccc1)CCOC
• Canonical SMILES: COCCn1c(c[nH]c1=S)c1ccccc1
• InChI: InChI=1S/C12H14N2OS/c1-15-8-7-14-11(9-13-12(14)16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)
• InChIKey: CIWBQSOXOQEBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106917
• PubChem CID: 33680330

CALCULATED PROPERTIES

• Acid pKa: 10.231444
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.996592
• LogD (pH = 7.4): 1.9960079
• Log P: 1.9965996
• Molar Refractivity: 69.9588 cm^3
• Polarizability: 26.89273 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.899

Product Information

• Purity: 95+%