1-[4-chloro-2-(1-hydroxy-1-phenylethyl)phenyl]-3-ethylthiourea

• ChemBase ID: 164329
• Molecular Formular: C17H19ClN2OS
• Molecular Mass: 334.86356
• Monoisotopic Mass: 334.09066192
• SMILES: c1cccc(c1)C(c1cc(ccc1NC(=S)NCC)Cl)(O)C
• Canonical SMILES: CCNC(=S)Nc1ccc(cc1C(c1ccccc1)(O)C)Cl
• InChI: InChI=1S/C17H19ClN2OS/c1-3-19-16(22)20-15-10-9-13(18)11-14(15)17(2,21)12-7-5-4-6-8-12/h4-11,21H,3H2,1-2H3,(H2,19,20,22)
• InChIKey: PSQXUHVOOSIWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-2-(1-hydroxy-1-phenylethyl)phenyl]-3-ethylthiourea
• IUPAC Traditional name: 1-[4-chloro-2-(1-hydroxy-1-phenylethyl)phenyl]-3-ethylthiourea
• Synonyms: N-[4-Chloro-2-(1-hydroxy-1-phenylethyl)phenyl]-N'-ethyl-thiourea; 1-[4-Chloro-2-(1'-hydroxy-1'-methylbenzyl)phenyl]-3-ethyl-2-thio-urea

Database IDs

• CAS Number: 21740-97-6
• PubChem SID: 162258464
• PubChem CID: 15818794

CALCULATED PROPERTIES

• Acid pKa: 9.225999
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 4.110479
• LogD (pH = 7.4): 4.104444
• Log P: 4.1105566
• Molar Refractivity: 97.9766 cm^3
• Polarizability: 37.304043 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C366645

Etifoxine intermediate.