4-(1,3-thiazol-2-ylsulfanyl)pyridine-2-carboximidamide hydrochloride

• ChemBase ID: 246118
• Molecular Formular: C9H9ClN4S2
• Molecular Mass: 272.77756
• Monoisotopic Mass: 271.99571599
• SMILES: c1(nccs1)Sc1cc(C(=N)N)ncc1.Cl
• Canonical SMILES: NC(=N)c1nccc(c1)Sc1nccs1.Cl
• InChI: InChI=1S/C9H8N4S2.ClH/c10-8(11)7-5-6(1-2-12-7)15-9-13-3-4-14-9;/h1-5H,(H3,10,11);1H
• InChIKey: CSWRAXWVDZJAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-ylsulfanyl)pyridine-2-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(1,3-thiazol-2-ylsulfanyl)pyridine-2-carboximidamide hydrochloride
• Synonyms: 4-(1,3-thiazol-2-ylsulfanyl)pyridine-2-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD23144223
• PubChem SID: 164302028
• PubChem CID: 71757885

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70337915
• LogD (pH = 7.4): 0.55377483
• Log P: 1.5936844
• Molar Refractivity: 72.5674 cm^3
• Polarizability: 23.580664 Å^3
• Polar Surface Area: 75.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%