butyl 4-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: butyl 4-[(3-nitro-4-pyrrolidin-1-yl-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: butyl 4-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)carbamothioylamino]benzoate CAS Name: 4-[[[[[3-nitro-4-(1-pyrrolidinyl)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]benzoate Traditional Name: 4-[(3-nitro-4-pyrrolidino-benzoyl)thiocarbamoylamino]benzoic acid butyl ester Formula: C23H26N4O5S MolecularWeight: 470.54134

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H26N4O5S/c1-2-3-14-32-22(29)16-6-9-18(10-7-16)24-23(33)25-21(28)17-8-11-19(20(15-17)27(30)31)26-12-4-5-13-26/h6-11,15H,2-5,12-14H2,1H3,(H2,24,25,28,33)