(2E)-N-[3-(methylamino)propyl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 173285
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1ccc(s1)/C=C/C(=O)NCCCNC
• Canonical SMILES: CNCCCNC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C11H16N2OS/c1-12-7-3-8-13-11(14)6-5-10-4-2-9-15-10/h2,4-6,9,12H,3,7-8H2,1H3,(H,13,14)/b6-5+
• InChIKey: NQKWXBJGZHHURS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[3-(methylamino)propyl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[3-(methylamino)propyl]-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[3-(Methylamino)propyl]-3-(thiophen-2-yl)prop-2-enamide; (E)-N-[3-(Methylamino)propyl]-3-(2-thienyl)-2-propenamide; (E)-N-(3-Methylaminopropyl)-2-thiopheneacrylamide

Database IDs

• CAS Number: 36700-39-7
• PubChem SID: 164229195
• PubChem CID: 43600802

CALCULATED PROPERTIES

• Acid pKa: 15.912774
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0681098
• LogD (pH = 7.4): -1.5553684
• Log P: 1.1612574
• Molar Refractivity: 64.2585 cm^3
• Polarizability: 24.436275 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M286970

Degradation product of Pyrantel, a deworming agent found in animal feeds.