(Z)-4-methyl-1,3-thiazole-2-carbonimidoyl cyanide

• ChemBase ID: 250895
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: c1(nc(cs1)C)/C(=N\O)/C#N
• Canonical SMILES: Cc1csc(n1)/C(=N\O)/C#N
• InChI: InChI=1S/C6H5N3OS/c1-4-3-11-6(8-4)5(2-7)9-10/h3,10H,1H3/b9-5-
• InChIKey: CHOVGJJHNHSEPT-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-methyl-1,3-thiazole-2-carbonimidoyl cyanide
• IUPAC Traditional name: (Z)-4-methyl-1,3-thiazole-2-carbonimidoyl cyanide
• Synonyms: (2Z)-(hydroxyimino)(4-methyl-1,3-thiazol-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD03011718
• PubChem SID: 164306805
• PubChem CID: 5424039

CALCULATED PROPERTIES

• Acid pKa: -1.1617419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2318602
• LogD (pH = 7.4): -1.4796007
• Log P: 0.89229065
• Molar Refractivity: 40.3338 cm^3
• Polarizability: 14.925591 Å^3
• Polar Surface Area: 69.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.5

Product Information

• Purity: 95%