N''-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine

• ChemBase ID: 806432
• Molecular Formular: C5H7ClN4S
• Molecular Mass: 190.65388
• Monoisotopic Mass: 190.00799492
• SMILES: NC(=Nc1scc(n1)CCl)N
• Canonical SMILES: ClCc1csc(n1)N=C(N)N
• InChI: InChI=1S/C5H7ClN4S/c6-1-3-2-11-5(9-3)10-4(7)8/h2H,1H2,(H4,7,8,9,10)
• InChIKey: LUUXKXPRQLQHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N''-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine
• IUPAC Traditional name: N''-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine
• Synonyms: 2-(4-(CHLOROMETHYL)THIAZOL-2-YL)GUANIDINE

Database IDs

• CAS Number: 81152-53-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9455466
• LogD (pH = 7.4): -0.4381974
• Log P: 0.5906815
• Molar Refractivity: 46.1588 cm^3
• Polarizability: 16.760551 Å^3
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%