4-sulfanylideneimidazolidin-2-one

• ChemBase ID: 113457
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: N1C(=O)NCC1=S
• Canonical SMILES: O=C1NCC(=S)N1
• InChI: InChI=1S/C3H4N2OS/c6-3-4-1-2(7)5-3/h1H2,(H2,4,5,6,7)
• InChIKey: DNPNXLYNSXZPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylideneimidazolidin-2-one
• IUPAC Traditional name: 4-sulfanylideneimidazolidin-2-one
• Synonyms: 4-thioxoimidazolidin-2-one

Database IDs

• CAS Number: 16310-60-4
• MDL Number: MFCD01103215
• PubChem SID: 162098418
• PubChem CID: 2049164

CALCULATED PROPERTIES

• Acid pKa: 9.768058
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.56037426
• LogD (pH = 7.4): -0.5621868
• Log P: -0.5603509
• Molar Refractivity: 29.037 cm^3
• Polarizability: 11.332342 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.458

Product Information

• Purity: 95+%