isoquinolin-3-yl N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]carbamate

Systemtic Name: isoquinolin-3-yl N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]carbamate Openeye Name: 3-isoquinolyl N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]carbamate CAS Name: N-[4-[[[1-(4-cyanophenyl)ethylamino]-sulfanylidenemethyl]amino]phenyl]carbamic acid 3-isoquinolinyl ester IUPAC Name: isoquinolin-3-yl N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]carbamate Traditional Name: N-[4-[1-(4-cyanophenyl)ethylthiocarbamoylamino]phenyl]carbamic acid 3-isoquinolyl ester Formula: C26H21N5O2S MolecularWeight: 467.54224

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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)OC3=CC4=CC=CC=C4C=N3

Isomeric SMILES

CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=CC=C(C=C2)NC(=O)OC3=CC4=CC=CC=C4C=N3

InChI

InChI=1S/C26H21N5O2S/c1-17(19-8-6-18(15-27)7-9-19)29-25(34)30-22-10-12-23(13-11-22)31-26(32)33-24-14-20-4-2-3-5-21(20)16-28-24/h2-14,16-17H,1H3,(H,31,32)(H2,29,30,34)