3-[[4-[(2,4-dinitrophenyl)amino]phenyl]carbamothioylsulfanyl]propanoic acid

Systemtic Name: 3-[[4-[(2,4-dinitrophenyl)amino]phenyl]carbamothioylsulfanyl]propanoic acid Openeye Name: 3-[[4-(2,4-dinitroanilino)phenyl]carbamothioylsulfanyl]propanoic acid CAS Name: 3-[[[4-(2,4-dinitroanilino)anilino]-sulfanylidenemethyl]thio]propanoic acid IUPAC Name: 3-[[4-(2,4-dinitroanilino)phenyl]carbamothioylsulfanyl]propanoic acid Traditional Name: 3-[[4-(2,4-dinitroanilino)phenyl]thiocarbamoylthio]propionic acid Formula: C16H14N4O6S2 MolecularWeight: 422.43556

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])NC(=S)SCCC(=O)O

Isomeric SMILES

C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])NC(=S)SCCC(=O)O

InChI

InChI=1S/C16H14N4O6S2/c21-15(22)7-8-28-16(27)18-11-3-1-10(2-4-11)17-13-6-5-12(19(23)24)9-14(13)20(25)26/h1-6,9,17H,7-8H2,(H,18,27)(H,21,22)