3-(2-chloroacetyl)-1-(thiophen-2-ylmethyl)urea

• ChemBase ID: 250635
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: N(C(=O)NCc1sccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCc1cccs1
• InChI: InChI=1S/C8H9ClN2O2S/c9-4-7(12)11-8(13)10-5-6-2-1-3-14-6/h1-3H,4-5H2,(H2,10,11,12,13)
• InChIKey: GFTJVDPPLMXOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366456
• PubChem SID: 164306545
• PubChem CID: 7131305

CALCULATED PROPERTIES

• Acid pKa: 10.482874
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0231444
• LogD (pH = 7.4): 1.0227942
• Log P: 1.0231488
• Molar Refractivity: 53.8609 cm^3
• Polarizability: 20.754965 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.809

Product Information

• Purity: 95%