N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide

Systemtic Name: N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide Openeye Name: N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide CAS Name: N-[4-[[[1-(4-cyanophenyl)ethylamino]-sulfanylidenemethyl]amino]phenyl]-3-isoquinolinecarboxamide IUPAC Name: N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]isoquinoline-3-carboxamide Traditional Name: N-[4-[1-(4-cyanophenyl)ethylthiocarbamoylamino]phenyl]isoquinoline-3-carboxamide Formula: C26H21N5OS MolecularWeight: 451.54284

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H21N5OS/c1-17(19-8-6-18(15-27)7-9-19)29-26(33)31-23-12-10-22(11-13-23)30-25(32)24-14-20-4-2-3-5-21(20)16-28-24/h2-14,16-17H,1H3,(H,30,32)(H2,29,31,33)