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

• ChemBase ID: 249420
• Molecular Formular: C6H10N2OS
• Molecular Mass: 158.2214
• Monoisotopic Mass: 158.05138395
• SMILES: N1(C(=NCC1=O)S)CCC
• Canonical SMILES: CCCN1C(=NCC1=O)S
• InChI: InChI=1S/C6H10N2OS/c1-2-3-8-5(9)4-7-6(8)10/h2-4H2,1H3,(H,7,10)
• InChIKey: IHKDRPOYGQYGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655794
• PubChem SID: 164305330
• PubChem CID: 4769895

CALCULATED PROPERTIES

• Acid pKa: 6.8116837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96347773
• LogD (pH = 7.4): 0.4061238
• Log P: 0.98590446
• Molar Refractivity: 41.8641 cm^3
• Polarizability: 16.096252 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): 0.658

Product Information

• Purity: 95%