3-(2-amino-1,3-thiazol-4-yl)-N-ethylpropanamide

• ChemBase ID: 117469
• Molecular Formular: C8H13N3OS
• Molecular Mass: 199.27332
• Monoisotopic Mass: 199.07793305
• SMILES: n1c(scc1CCC(=O)NCC)N
• Canonical SMILES: CCNC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C8H13N3OS/c1-2-10-7(12)4-3-6-5-13-8(9)11-6/h5H,2-4H2,1H3,(H2,9,11)(H,10,12)
• InChIKey: GXGRTYMTESLDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-ethylpropanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-ethylpropanamide
• Synonyms: 3-(2-Amino-1,3-thiazol-4-yl)-N-ethylpropanamide

Database IDs

• MDL Number: MFCD16653159
• PubChem SID: 162102262
• PubChem CID: 33679697

CALCULATED PROPERTIES

• Acid pKa: 15.325676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15601712
• LogD (pH = 7.4): 0.21630785
• Log P: 0.21713696
• Molar Refractivity: 52.3924 cm^3
• Polarizability: 19.703182 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.056

Product Information

• Purity: 95+%