N-(prop-2-en-1-yl)-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 24844
• Molecular Formular: C6H9ClN2S
• Molecular Mass: 176.66706
• Monoisotopic Mass: 176.01749698
• SMILES: c1(nccs1)NCC=C.Cl
• Canonical SMILES: C=CCNc1nccs1.Cl
• InChI: InChI=1S/C6H8N2S.ClH/c1-2-3-7-6-8-4-5-9-6;/h2,4-5H,1,3H2,(H,7,8);1H
• InChIKey: PTUISHOUHZCJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: N-(prop-2-en-1-yl)-1,3-thiazol-2-amine hydrochloride
• Synonyms: N-Allyl-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD13559615
• PubChem SID: 160988151
• PubChem CID: 53410795

CALCULATED PROPERTIES

• Acid pKa: 15.171252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5092993
• LogD (pH = 7.4): 1.5201758
• Log P: 1.5203166
• Molar Refractivity: 40.0962 cm^3
• Polarizability: 14.522482 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false