3-methyl-1,3-thiazolidin-2-imine

• ChemBase ID: 113347
• Molecular Formular: C4H8N2S
• Molecular Mass: 116.18472
• Monoisotopic Mass: 116.04081927
• SMILES: C1(=N)N(CCS1)C
• Canonical SMILES: N=C1SCCN1C
• InChI: InChI=1S/C4H8N2S/c1-6-2-3-7-4(6)5/h5H,2-3H2,1H3
• InChIKey: YMTRVMXXEIEMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,3-thiazolidin-2-imine
• IUPAC Traditional name: 2-imino-3-methylthiazolidine
• Synonyms: 3-Methyl-thiazolidin-2-ylideneamine hydroiodide

Database IDs

• CAS Number: 33918-09-1
• MDL Number: MFCD02250831
• PubChem SID: 162097889
• PubChem CID: 77318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8918245
• LogD (pH = 7.4): -1.770012
• Log P: 0.52183557
• Molar Refractivity: 43.2828 cm^3
• Polarizability: 12.322007 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.788

Product Information

• Purity: 95+%
• Salt Data: HI