4-[[(E)-1-isoquinolin-1-ylethylideneamino]carbamothioylamino]benzoic acid

Systemtic Name: 4-[[(E)-1-isoquinolin-1-ylethylideneamino]carbamothioylamino]benzoic acid Openeye Name: 4-[[(E)-1-(1-isoquinolyl)ethylideneamino]carbamothioylamino]benzoic acid CAS Name: 4-[[[(2E)-2-[1-(1-isoquinolinyl)ethylidene]hydrazinyl]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[[(E)-1-isoquinolin-1-ylethylideneamino]carbamothioylamino]benzoic acid Traditional Name: 4-[[(E)-1-(1-isoquinolyl)ethylideneamino]thiocarbamoylamino]benzoic acid Formula: C19H16N4O2S MolecularWeight: 364.42094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=NNC(=S)NC1=CC=C(C=C1)C(=O)O)C2=NC=CC3=CC=CC=C32

Isomeric SMILES

C/C(=N\NC(=S)NC1=CC=C(C=C1)C(=O)O)/C2=NC=CC3=CC=CC=C32

InChI

InChI=1S/C19H16N4O2S/c1-12(17-16-5-3-2-4-13(16)10-11-20-17)22-23-19(26)21-15-8-6-14(7-9-15)18(24)25/h2-11H,1H3,(H,24,25)(H2,21,23,26)/b22-12+