5-methyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 798588
• Molecular Formular: C4H6N2OS
• Molecular Mass: 130.16824
• Monoisotopic Mass: 130.02008382
• SMILES: N1C(=S)NC(=O)C1C
• Canonical SMILES: S=C1NC(=O)C(N1)C
• InChI: InChI=1S/C4H6N2OS/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)
• InChIKey: HYDZMARBTYAIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: hydantoin, 5-methyl-2-thio-
• Synonyms: 5-methyl-2-thioxo-4-imidazolidinone

Database IDs

• CAS Number: 33368-94-4

CALCULATED PROPERTIES

• Acid pKa: 9.643052
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.008382475
• LogD (pH = 7.4): 0.0059671174
• Log P: 0.008413359
• Molar Refractivity: 33.5309 cm^3
• Polarizability: 13.166069 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%