ethyl 2-[({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}carbamothioyl)amino]acetate

• ChemBase ID: 97720
• Molecular Formular: C11H12ClF3N4O2S
• Molecular Mass: 356.7517896
• Monoisotopic Mass: 356.03215898
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)NNC(=S)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=S)NNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N4O2S/c1-2-21-8(20)5-17-10(22)19-18-9-7(12)3-6(4-16-9)11(13,14)15/h3-4H,2,5H2,1H3,(H,16,18)(H2,17,19,22)
• InChIKey: GBOQLZHDNHNXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}carbamothioyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}carbamothioyl)amino]acetate
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(ethoxycarbonylmethyl)-3-thiosemicarbazide

Database IDs

• MDL Number: MFCD00975544
• PubChem SID: 162084283
• PubChem CID: 2774340

CALCULATED PROPERTIES

• Acid pKa: 13.107741
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6910853
• LogD (pH = 7.4): 2.6912751
• Log P: 2.6912785
• Molar Refractivity: 80.2482 cm^3
• Polarizability: 29.51167 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• Storage Warning: Irritant