N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide

Systemtic Name: N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide Openeye Name: N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide CAS Name: N-[2-cyano-4-[[[1-(4-fluorophenyl)ethylamino]-sulfanylidenemethyl]amino]phenyl]-3-isoquinolinecarboxamide IUPAC Name: N-[2-cyano-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide Traditional Name: N-[2-cyano-4-[1-(4-fluorophenyl)ethylthiocarbamoylamino]phenyl]isoquinoline-3-carboxamide Formula: C26H20FN5OS MolecularWeight: 469.533303

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=N3)C#N

Isomeric SMILES

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=N3)C#N

InChI

InChI=1S/C26H20FN5OS/c1-16(17-6-8-21(27)9-7-17)30-26(34)31-22-10-11-23(20(12-22)14-28)32-25(33)24-13-18-4-2-3-5-19(18)15-29-24/h2-13,15-16H,1H3,(H,32,33)(H2,30,31,34)