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

• ChemBase ID: 249418
• Molecular Formular: C7H12N2OS
• Molecular Mass: 172.24798
• Monoisotopic Mass: 172.06703401
• SMILES: N1(C(=NCC1=O)S)CC(C)C
• Canonical SMILES: CC(CN1C(=NCC1=O)S)C
• InChI: InChI=1S/C7H12N2OS/c1-5(2)4-9-6(10)3-8-7(9)11/h5H,3-4H2,1-2H3,(H,8,11)
• InChIKey: MNYCMOFXDCBGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422806
• PubChem SID: 164305328
• PubChem CID: 4362873

CALCULATED PROPERTIES

• Acid pKa: 6.855271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3292307
• LogD (pH = 7.4): 0.7964932
• Log P: 1.3508773
• Molar Refractivity: 46.3357 cm^3
• Polarizability: 17.929947 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%