3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(propan-2-yl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 233455
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: N1(C(=S)NC(C1=O)C(C)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=S)NC(C2=O)C(C)C)ccc1OC
• InChI: InChI=1S/C16H22N2O3S/c1-10(2)14-15(19)18(16(22)17-14)8-7-11-5-6-12(20-3)13(9-11)21-4/h5-6,9-10,14H,7-8H2,1-4H3,(H,17,22)
• InChIKey: INKQEGZHZRPTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(propan-2-yl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-isopropyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-isopropyl-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD03961607
• PubChem SID: 164289365
• PubChem CID: 3860937

CALCULATED PROPERTIES

• Acid pKa: 11.000516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.817372
• LogD (pH = 7.4): 2.8172657
• Log P: 2.8173764
• Molar Refractivity: 89.7172 cm^3
• Polarizability: 35.150734 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%