1-(4-chloro-3-nitrophenyl)-3-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}urea

• ChemBase ID: 82973
• Molecular Formular: C14H14ClN3O4S
• Molecular Mass: 355.79666
• Monoisotopic Mass: 355.03935462
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)NCCSCc1ccco1)Cl)[O-]
• Canonical SMILES: O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)NCCSCc1ccco1
• InChI: InChI=1S/C14H14ClN3O4S/c15-12-4-3-10(8-13(12)18(20)21)17-14(19)16-5-7-23-9-11-2-1-6-22-11/h1-4,6,8H,5,7,9H2,(H2,16,17,19)
• InChIKey: HHJXRITVTPEWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrophenyl)-3-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}urea
• IUPAC Traditional name: 1-(4-chloro-3-nitrophenyl)-3-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}urea
• Synonyms: N-(4-chloro-3-nitrophenyl)-N'-{2-[(2-furylmethyl)thio]ethyl}urea

Database IDs

• MDL Number: MFCD01566560
• PubChem SID: 162070092
• PubChem CID: 2779391

CALCULATED PROPERTIES

• Acid pKa: 12.973785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.962519
• LogD (pH = 7.4): 2.962518
• Log P: 2.9625192
• Molar Refractivity: 90.9565 cm^3
• Polarizability: 33.44369 Å^3
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true