4-imino-1,3-thiazolidin-2-one

• ChemBase ID: 113456
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: N1C(=O)SCC1=N
• Canonical SMILES: N=C1CSC(=O)N1
• InChI: InChI=1S/C3H4N2OS/c4-2-1-7-3(6)5-2/h1H2,(H2,4,5,6)
• InChIKey: PECKLIXQHBFLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-imino-1,3-thiazolidin-2-one
• IUPAC Traditional name: 4-thiazolin-2-onimine
• Synonyms: 4-Imino-thiazolidin-2-one

Database IDs

• CAS Number: 19967-65-8
• MDL Number: MFCD00154755
• PubChem SID: 162098977
• PubChem CID: 2049163

CALCULATED PROPERTIES

• Acid pKa: 11.063347
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26542076
• LogD (pH = 7.4): -0.26519024
• Log P: -0.26510274
• Molar Refractivity: 38.0116 cm^3
• Polarizability: 10.636994 Å^3
• Polar Surface Area: 52.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.038

Product Information

• Purity: 95+%