1-(3-methoxyphenyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 247666
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: N1(C(=NCC1=O)S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=NCC1=O)S
• InChI: InChI=1S/C10H10N2O2S/c1-14-8-4-2-3-7(5-8)12-9(13)6-11-10(12)15/h2-5H,6H2,1H3,(H,11,15)
• InChIKey: HCIQEPUGTBWSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655454
• PubChem SID: 164303576
• PubChem CID: 2560546

CALCULATED PROPERTIES

• Acid pKa: 6.1409354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5245436
• LogD (pH = 7.4): 0.687457
• Log P: 1.6068612
• Molar Refractivity: 58.8323 cm^3
• Polarizability: 22.666615 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.117

Product Information

• Purity: 95%