3-(2-chloroethyl)-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase ID: 43707
• Molecular Formular: C10H13ClN2OS
• Molecular Mass: 244.74102
• Monoisotopic Mass: 244.04371173
• SMILES: C(=O)(Nc1ccc(SC)cc1)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C10H13ClN2OS/c1-15-9-4-2-8(3-5-9)13-10(14)12-7-6-11/h2-5H,6-7H2,1H3,(H2,12,13,14)
• InChIKey: WUXUKJIIFCCPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-(2-chloroethyl)-1-[4-(methylsulfanyl)phenyl]urea
• Synonyms: N-(2-chloroethyl)-N'-[4-(methylsulfanyl)phenyl]urea; N-(2-Chloroethyl)-N'-[4-(methylsulfanyl)phenyl]-urea; N-(2-Chloroethyl)-N'-[4-(methylthio)phenyl]urea

Database IDs

• CAS Number: 13908-50-4
• MDL Number: MFCD08689728
• PubChem SID: 162048470
• PubChem CID: 263938

CALCULATED PROPERTIES

• Acid pKa: 13.628294
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3937936
• LogD (pH = 7.4): 2.3937933
• Log P: 2.3937936
• Molar Refractivity: 66.5966 cm^3
• Polarizability: 24.90366 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C; 130-131°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%