1-cyclopropyl-4-methyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 249472
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: N1(C(=NC(C1=O)C)S)C1CC1
• Canonical SMILES: O=C1C(C)N=C(N1C1CC1)S
• InChI: InChI=1S/C7H10N2OS/c1-4-6(10)9(5-2-3-5)7(11)8-4/h4-5H,2-3H2,1H3,(H,8,11)
• InChIKey: ZHUOJFGTPZIDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-methyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 3-cyclopropyl-5-methyl-2-sulfanyl-5H-imidazol-4-one
• Synonyms: 3-cyclopropyl-2-mercapto-5-methyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD06655832
• PubChem SID: 164305382
• PubChem CID: 4962411

CALCULATED PROPERTIES

• Acid pKa: 6.752045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1180452
• LogD (pH = 7.4): 0.5258955
• Log P: 1.1409029
• Molar Refractivity: 44.2966 cm^3
• Polarizability: 17.212458 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.383

Product Information

• Purity: 95%