4-(diethoxymethyl)-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36709
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: N1=C(N(C(=O)C1C(OCC)OCC)c1ccccc1)S
• Canonical SMILES: CCOC(C1N=C(N(C1=O)c1ccccc1)S)OCC
• InChI: InChI=1S/C14H18N2O3S/c1-3-18-13(19-4-2)11-12(17)16(14(20)15-11)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3,(H,15,20)
• InChIKey: CXVZWVQEFIKRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethoxymethyl)-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 5-(diethoxymethyl)-3-phenyl-2-sulfanyl-5H-imidazol-4-one
• Synonyms: 5-(Diethoxymethyl)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12027978
• PubChem SID: 161000016
• PubChem CID: 25220385

CALCULATED PROPERTIES

• Polarizability: 30.74194 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 6.294523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8623726
• LogD (pH = 7.4): 2.0664167
• Log P: 2.9220319
• Molar Refractivity: 78.4362 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false