5-(2-phenylethynyl)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide

Systemtic Name: 5-(2-phenylethynyl)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide Openeye Name: 5-(2-phenylethynyl)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide CAS Name: 5-(2-phenylethynyl)-N-[sulfanylidene-[3-(trifluoromethyl)anilino]methyl]-3-pyridinecarboxamide IUPAC Name: 5-(2-phenylethynyl)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide Traditional Name: 5-(2-phenylethynyl)-N-[[3-(trifluoromethyl)phenyl]thiocarbamoyl]nicotinamide Formula: C22H14F3N3OS MolecularWeight: 425.42627

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C#CC2=CC(=CN=C2)C(=O)NC(=S)NC3=CC=CC(=C3)C(F)(F)F

Isomeric SMILES

C1=CC=C(C=C1)C#CC2=CC(=CN=C2)C(=O)NC(=S)NC3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C22H14F3N3OS/c23-22(24,25)18-7-4-8-19(12-18)27-21(30)28-20(29)17-11-16(13-26-14-17)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H2,27,28,29,30)