3-(2-chloroacetyl)-1-[2-(thiophen-2-yl)ethyl]urea

• ChemBase ID: 250609
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: N(C(=O)NCCc1sccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCCc1cccs1
• InChI: InChI=1S/C9H11ClN2O2S/c10-6-8(13)12-9(14)11-4-3-7-2-1-5-15-7/h1-2,5H,3-4,6H2,(H2,11,12,13,14)
• InChIKey: MIVYNGIMCBDYLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-[2-(thiophen-2-yl)ethyl]urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-[2-(thiophen-2-yl)ethyl]urea
• Synonyms: 2-chloro-N-{[(2-thien-2-ylethyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD07366444
• PubChem SID: 164306519
• PubChem CID: 7131283

CALCULATED PROPERTIES

• Acid pKa: 10.4924345
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3118056
• LogD (pH = 7.4): 1.3114631
• Log P: 1.31181
• Molar Refractivity: 58.7263 cm^3
• Polarizability: 22.571035 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%