5-ethyl-4-(thiophen-2-yl)-1,3-thiazol-2-amine dihydrochloride

• ChemBase ID: 24207
• Molecular Formular: C9H12Cl2N2S2
• Molecular Mass: 283.24098
• Monoisotopic Mass: 281.98189575
• SMILES: c1(c2cccs2)c(sc(n1)N)CC.Cl.Cl
• Canonical SMILES: CCc1sc(nc1c1cccs1)N.Cl.Cl
• InChI: InChI=1S/C9H10N2S2.2ClH/c1-2-6-8(11-9(10)13-6)7-4-3-5-12-7;;/h3-5H,2H2,1H3,(H2,10,11);2*1H
• InChIKey: NCLFYDZOVUVVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(thiophen-2-yl)-1,3-thiazol-2-amine dihydrochloride
• IUPAC Traditional name: 5-ethyl-4-(thiophen-2-yl)-1,3-thiazol-2-amine dihydrochloride
• Synonyms: 5-Ethyl-4-thiophen-2-yl-thiazol-2-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD11100516
• PubChem SID: 160987514
• PubChem CID: 46736012

CALCULATED PROPERTIES

• Acid pKa: 17.483805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3632565
• LogD (pH = 7.4): 3.3876946
• Log P: 3.3880157
• Molar Refractivity: 56.6745 cm^3
• Polarizability: 22.449081 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false