1-(4-methyl-1,3-thiazol-2-yl)guanidine hydrochloride

• ChemBase ID: 80856
• Molecular Formular: C5H9ClN4S
• Molecular Mass: 192.66976
• Monoisotopic Mass: 192.02364499
• SMILES: n1c(NC(=N)N)scc1C.Cl
• Canonical SMILES: Cc1csc(n1)NC(=N)N.Cl
• InChI: InChI=1S/C5H8N4S.ClH/c1-3-2-10-5(8-3)9-4(6)7;/h2H,1H3,(H4,6,7,8,9);1H
• InChIKey: AYUMBOOFVFTIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazol-2-yl)guanidine hydrochloride
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazol-2-yl)guanidine hydrochloride
• Synonyms: N-(4-methyl-1,3-thiazol-2-yl)guanidine hydrochloride; 1-(4-Methyl-1,3-thiazol-2-yl)guanidine hydrochloride

Database IDs

• CAS Number: 100599-91-5
• MDL Number: MFCD00053024
• PubChem SID: 162067975
• PubChem CID: 2776665

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8637798
• LogD (pH = 7.4): -0.57755655
• Log P: 0.42165178
• Molar Refractivity: 51.465 cm^3
• Polarizability: 14.767876 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%