4-(5-ethylthiophen-2-yl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 18482
• Molecular Formular: C10H12N2S2
• Molecular Mass: 224.34568
• Monoisotopic Mass: 224.04419039
• SMILES: c1(nc(sc1C)N)c1sc(cc1)CC
• Canonical SMILES: CCc1ccc(s1)c1nc(sc1C)N
• InChI: InChI=1S/C10H12N2S2/c1-3-7-4-5-8(14-7)9-6(2)13-10(11)12-9/h4-5H,3H2,1-2H3,(H2,11,12)
• InChIKey: ODDAFZZILOIXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00463257
• PubChem SID: 160981789
• PubChem CID: 6483721

CALCULATED PROPERTIES

• Acid pKa: 17.562063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0047526
• LogD (pH = 7.4): 4.033497
• Log P: 4.033877
• Molar Refractivity: 61.7308 cm^3
• Polarizability: 24.20769 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