N'-hydroxy-N-(1,3-thiazol-2-yl)methanimidamide

• ChemBase ID: 79220
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: n1c(N/C=N/O)scc1
• Canonical SMILES: O/N=C/Nc1nccs1
• InChI: InChI=1S/C4H5N3OS/c8-7-3-6-4-5-1-2-9-4/h1-3,8H,(H,5,6,7)
• InChIKey: OEANHQIJFAVFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-N-(1,3-thiazol-2-yl)methanimidamide
• IUPAC Traditional name: N'-hydroxy-N-(1,3-thiazol-2-yl)methanimidamide
• Synonyms: N'-hydroxy-N-(1,3-thiazol-2-yl)iminoformamide

Database IDs

• MDL Number: MFCD00828921
• PubChem SID: 162043983
• PubChem CID: 9582115

CALCULATED PROPERTIES

• Acid pKa: 10.3133335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5119882
• LogD (pH = 7.4): 0.5142165
• Log P: 0.51478004
• Molar Refractivity: 34.9339 cm^3
• Polarizability: 12.620055 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true