3-methyl-2,3-dihydro-1,3-thiazol-2-imine hydroiodide

• ChemBase ID: 234552
• Molecular Formular: C4H7IN2S
• Molecular Mass: 242.08125
• Monoisotopic Mass: 241.93746723
• SMILES: c1(=N)n(ccs1)C.I
• Canonical SMILES: Cn1ccsc1=N.I
• InChI: InChI=1S/C4H6N2S.HI/c1-6-2-3-7-4(6)5;/h2-3,5H,1H3;1H
• InChIKey: DJQQQCZPDHWBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3-dihydro-1,3-thiazol-2-imine hydroiodide
• IUPAC Traditional name: 3-methyl-1,3-thiazol-2-imine hydroiodide
• Synonyms: 3-methyl-1,3-thiazol-2(3H)-imine hydroiodide

Database IDs

• CAS Number: 6149-13-9
• MDL Number: MFCD00161084
• PubChem SID: 164290462
• PubChem CID: 42915360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5927081
• LogD (pH = 7.4): -0.50567544
• Log P: 0.751747
• Molar Refractivity: 42.6982 cm^3
• Polarizability: 12.07896 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%
• Salt Data: HI