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

• ChemBase ID: 18221
• Molecular Formular: C9H10N2S2
• Molecular Mass: 210.3191
• Monoisotopic Mass: 210.02854033
• SMILES: Nc1scc(n1)c1ccc(s1)CC
• Canonical SMILES: CCc1ccc(s1)c1csc(n1)N
• InChI: InChI=1S/C9H10N2S2/c1-2-6-3-4-8(13-6)7-5-12-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
• InChIKey: GYZHXUUINWLKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090887
• PubChem SID: 160981528
• PubChem CID: 842105

CALCULATED PROPERTIES

• Acid pKa: 16.579367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3799236
• LogD (pH = 7.4): 3.387913
• Log P: 3.3880157
• Molar Refractivity: 56.6745 cm^3
• Polarizability: 22.447956 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.251

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%