1-butyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 249419
• Molecular Formular: C7H12N2OS
• Molecular Mass: 172.24798
• Monoisotopic Mass: 172.06703401
• SMILES: N1(C(=NCC1=O)S)CCCC
• Canonical SMILES: CCCCN1C(=NCC1=O)S
• InChI: InChI=1S/C7H12N2OS/c1-2-3-4-9-6(10)5-8-7(9)11/h2-5H2,1H3,(H,8,11)
• InChIKey: JIPAXYGBULGOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422807
• PubChem SID: 164305329
• PubChem CID: 4218308

CALCULATED PROPERTIES

• Acid pKa: 6.855683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4088187
• LogD (pH = 7.4): 0.87633383
• Log P: 1.4304731
• Molar Refractivity: 46.4651 cm^3
• Polarizability: 17.929943 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.187

Product Information

• Purity: 95%