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

• ChemBase ID: 71415
• Molecular Formular: C10H9ClF3N3O2S
• Molecular Mass: 327.7105696
• Monoisotopic Mass: 327.00560988
• SMILES: C(=S)(Nc1ncc(cc1Cl)C(F)(F)F)NC(=O)OCC
• Canonical SMILES: CCOC(=O)NC(=S)Nc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3N3O2S/c1-2-19-9(18)17-8(20)16-7-6(11)3-5(4-15-7)10(12,13)14/h3-4H,2H2,1H3,(H2,15,16,17,18,20)
• InChIKey: PBDFIFSELOFIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamothioyl}carbamate
• IUPAC Traditional name: ethyl N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamothioyl}carbamate
• Synonyms: Ethyl N-{[3-chloro-5-(trifluoromethyl)-pyridin-2-yl]carbamothioyl}carbamate; ethyl N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamothioyl}carbamate

Database IDs

• MDL Number: MFCD22383949
• PubChem SID: 162037005
• PubChem CID: 71299228

CALCULATED PROPERTIES

• Acid pKa: 8.059383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5894809
• LogD (pH = 7.4): 3.505679
• Log P: 3.5906658
• Molar Refractivity: 72.4618 cm^3
• Polarizability: 26.544151 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%; >97%