dipropan-2-yl 5-[(3-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate

Systemtic Name: dipropan-2-yl 5-[(3-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate Openeye Name: diisopropyl 5-[(3-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate CAS Name: 5-[[(3-nitroanilino)-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid dipropan-2-yl ester IUPAC Name: dipropan-2-yl 5-[(3-nitrophenyl)carbamothioylamino]benzene-1,3-dicarboxylate Traditional Name: 5-[(3-nitrophenyl)thiocarbamoylamino]benzene-1,3-dicarboxylic acid diisopropyl ester Formula: C21H23N3O6S MolecularWeight: 445.48882

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=CC(=CC(=C1)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C

Isomeric SMILES

CC(C)OC(=O)C1=CC(=CC(=C1)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C

InChI

InChI=1S/C21H23N3O6S/c1-12(2)29-19(25)14-8-15(20(26)30-13(3)4)10-17(9-14)23-21(31)22-16-6-5-7-18(11-16)24(27)28/h5-13H,1-4H3,(H2,22,23,31)