2-[[2-[2-(butylcarbamothioyl)hydrazinyl]-5-nitro-phenyl]sulfonylamino]benzoic acid

Systemtic Name: 2-[[2-[2-(butylcarbamothioyl)hydrazinyl]-5-nitro-phenyl]sulfonylamino]benzoic acid Openeye Name: 2-[[2-[2-(butylcarbamothioyl)hydrazino]-5-nitro-phenyl]sulfonylamino]benzoic acid CAS Name: 2-[[2-[[butylamino(sulfanylidene)methyl]hydrazo]-5-nitrophenyl]sulfonylamino]benzoic acid IUPAC Name: 2-[[2-[2-(butylcarbamothioyl)hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid Traditional Name: 2-[[2-[N'-(butylthiocarbamoyl)hydrazino]-5-nitro-phenyl]sulfonylamino]benzoic acid Formula: C18H21N5O6S2 MolecularWeight: 467.51924

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=S)NNC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=CC=C2C(=O)O

Isomeric SMILES

CCCCNC(=S)NNC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C18H21N5O6S2/c1-2-3-10-19-18(30)21-20-15-9-8-12(23(26)27)11-16(15)31(28,29)22-14-7-5-4-6-13(14)17(24)25/h4-9,11,20,22H,2-3,10H2,1H3,(H,24,25)(H2,19,21,30)