sodium 4-[4-(6-oxidanylidene-3-phenyl-pyridazin-1-yl)butylcarbamothioylamino]benzenesulfonate

Systemtic Name: sodium 4-[4-(6-oxidanylidene-3-phenyl-pyridazin-1-yl)butylcarbamothioylamino]benzenesulfonate Openeye Name: sodium 4-[4-(6-oxo-3-phenyl-pyridazin-1-yl)butylcarbamothioylamino]benzenesulfonate CAS Name: sodium 4-[[[4-(6-oxo-3-phenyl-1-pyridazinyl)butylamino]-sulfanylidenemethyl]amino]benzenesulfonate IUPAC Name: sodium 4-[4-(6-oxo-3-phenylpyridazin-1-yl)butylcarbamothioylamino]benzenesulfonate Traditional Name: sodium 4-[4-(6-keto-3-phenyl-pyridazin-1-yl)butylthiocarbamoylamino]besylate Formula: C21H21N4NaO4S2 MolecularWeight: 480.53561

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NN(C(=O)C=C2)CCCCNC(=S)NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)C2=NN(C(=O)C=C2)CCCCNC(=S)NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C21H22N4O4S2.Na/c26-20-13-12-19(16-6-2-1-3-7-16)24-25(20)15-5-4-14-22-21(30)23-17-8-10-18(11-9-17)31(27,28)29;/h1-3,6-13H,4-5,14-15H2,(H2,22,23,30)(H,27,28,29);/q;+1/p-1