ethyl 2-({[4-(trifluoromethyl)phenyl]carbamothioyl}amino)acetate

• ChemBase ID: 97757
• Molecular Formular: C12H13F3N2O2S
• Molecular Mass: 306.3040296
• Monoisotopic Mass: 306.06498333
• SMILES: N(c1ccc(cc1)C(F)(F)F)C(=S)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=S)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2S/c1-2-19-10(18)7-16-11(20)17-9-5-3-8(4-6-9)12(13,14)15/h3-6H,2,7H2,1H3,(H2,16,17,20)
• InChIKey: UKBLVGBXWIMYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({[4-(trifluoromethyl)phenyl]carbamothioyl}amino)acetate
• IUPAC Traditional name: ethyl 2-({[4-(trifluoromethyl)phenyl]carbamothioyl}amino)acetate
• Synonyms: 1-(Ethoxycarbonylmethyl)-3-[4-(trifluoromethyl)phenyl]-2-thiourea; Ethyl 2-({[4-(trifluoromethyl)anilino]carbothioyl}amino)acetate 97%

Database IDs

• MDL Number: MFCD00975552
• PubChem SID: 162084311
• PubChem CID: 2774404

CALCULATED PROPERTIES

• Acid pKa: 9.4409685
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.8494418
• LogD (pH = 7.4): 2.8457518
• Log P: 2.8494902
• Molar Refractivity: 74.0613 cm^3
• Polarizability: 27.1394 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Irritant