4-[4-(6-oxidanylidene-3-phenyl-pyridazin-1-yl)butylcarbamothioylamino]benzenesulfonic acid

Systemtic Name: 4-[4-(6-oxidanylidene-3-phenyl-pyridazin-1-yl)butylcarbamothioylamino]benzenesulfonic acid Openeye Name: 4-[4-(6-oxo-3-phenyl-pyridazin-1-yl)butylcarbamothioylamino]benzenesulfonic acid CAS Name: 4-[[[4-(6-oxo-3-phenyl-1-pyridazinyl)butylamino]-sulfanylidenemethyl]amino]benzenesulfonic acid IUPAC Name: 4-[4-(6-oxo-3-phenylpyridazin-1-yl)butylcarbamothioylamino]benzenesulfonic acid Traditional Name: 4-[4-(6-keto-3-phenyl-pyridazin-1-yl)butylthiocarbamoylamino]besylic acid Formula: C21H22N4O4S2 MolecularWeight: 458.55378

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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

Isomeric SMILES

C1=CC=C(C=C1)C2=NN(C(=O)C=C2)CCCCNC(=S)NC3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C21H22N4O4S2/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)