butyl 4-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: butyl 4-[(4-ethoxy-3-nitro-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: butyl 4-[(4-ethoxy-3-nitro-benzoyl)carbamothioylamino]benzoate CAS Name: 4-[[[[(4-ethoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate Traditional Name: 4-[(4-ethoxy-3-nitro-benzoyl)thiocarbamoylamino]benzoic acid butyl ester Formula: C21H23N3O6S MolecularWeight: 445.48882

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OCC)[N+](=O)[O-]

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)OCC)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6S/c1-3-5-12-30-20(26)14-6-9-16(10-7-14)22-21(31)23-19(25)15-8-11-18(29-4-2)17(13-15)24(27)28/h6-11,13H,3-5,12H2,1-2H3,(H2,22,23,25,31)