2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethan-1-amine

• ChemBase ID: 251816
• Molecular Formular: C10H12N2S2
• Molecular Mass: 224.34568
• Monoisotopic Mass: 224.04419039
• SMILES: c1(nc(sc1)C)c1sc(cc1)CCN
• Canonical SMILES: NCCc1ccc(s1)c1csc(n1)C
• InChI: InChI=1S/C10H12N2S2/c1-7-12-9(6-13-7)10-3-2-8(14-10)4-5-11/h2-3,6H,4-5,11H2,1H3
• InChIKey: JNFOQNCFXSGQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethanamine
• Synonyms: 2-[5-(2-methyl-1,3-thiazol-4-yl)thien-2-yl]ethanamine

Database IDs

• MDL Number: MFCD08271840
• PubChem SID: 164307726
• PubChem CID: 7131905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.88264066
• LogD (pH = 7.4): -0.0010376587
• Log P: 2.1121962
• Molar Refractivity: 60.4841 cm^3
• Polarizability: 24.603104 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%