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

• ChemBase ID: 11699
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: N1C(=N)SCC1=O
• Canonical SMILES: O=C1CSC(=N)N1
• InChI: InChI=1S/C3H4N2OS/c4-3-5-2(6)1-7-3/h1H2,(H2,4,5,6)
• InChIKey: HYMJHROUVPWYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-1,3-thiazolidin-4-one
• IUPAC Traditional name: 4(5H)-thiazolone, 2-amino-
• Synonyms: 2-Imino-thiazolidin-4-one; 2-Amino-4(5H)-thiazolone; Pseudothiohydantoin; 假硫代乙内酰脲

Database IDs

• CAS Number: 556-90-1
• EC Number: 209-145-6
• MDL Number: MFCD00003186; MFCD00205270
• PubChem SID: 160975006
• PubChem CID: 11175

CALCULATED PROPERTIES

• Acid pKa: 8.918161
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26545858
• LogD (pH = 7.4): -0.27658176
• Log P: -0.26510274
• Molar Refractivity: 38.0116 cm^3
• Polarizability: 10.620631 Å^3
• Polar Surface Area: 52.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 240°C dec.

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ6276000
• TSCA Listed: false; 是

Product Information

• Purity: 97%