1-acetyl-5-methyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 798609
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: N1(C(=S)NC(=O)C1C)C(=O)C
• Canonical SMILES: O=C1NC(=S)N(C1C)C(=O)C
• InChI: InChI=1S/C6H8N2O2S/c1-3-5(10)7-6(11)8(3)4(2)9/h3H,1-2H3,(H,7,10,11)
• InChIKey: FNKWCHCRAZJVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-methyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 1-acetyl-5-methyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: 1-acetyl-5-methyl-2-thioxo-4-imidazolidinone

Database IDs

• CAS Number: 39806-38-7

CALCULATED PROPERTIES

• Acid pKa: 9.407221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0030314918
• LogD (pH = 7.4): -0.007180096
• Log P: -0.0029783354
• Molar Refractivity: 43.0968 cm^3
• Polarizability: 16.949305 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%