(E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethenimidamide

• ChemBase ID: 251867
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: n1c(scc1C)C/C(=N\O)/N
• Canonical SMILES: Cc1csc(n1)C/C(=N\O)/N
• InChI: InChI=1S/C6H9N3OS/c1-4-3-11-6(8-4)2-5(7)9-10/h3,10H,2H2,1H3,(H2,7,9)
• InChIKey: WHPVEWYQDWITBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethenimidamide; (E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethenimidamide; (E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide
• Synonyms: (1E)-N'-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)ethanimidamide; (E)-N'-hydroxy-2-(4-methylthiazol-2-yl)acetimidamide

Database IDs

• CAS Number: 875164-25-3
• MDL Number: MFCD07838438
• PubChem SID: 164307777
• PubChem CID: 8899750

CALCULATED PROPERTIES

• Acid pKa: 10.264771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53543234
• LogD (pH = 7.4): 0.019701896
• Log P: 0.03840578
• Molar Refractivity: 42.4087 cm^3
• Polarizability: 16.110596 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.2

Product Information

• Purity: 95%; 98%