methyl 4-[[4-[(3-nitrophenyl)carbonylamino]piperidin-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 4-[[4-[(3-nitrophenyl)carbonylamino]piperidin-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[[4-[(3-nitrobenzoyl)amino]piperidine-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[[(3-nitrophenyl)-oxomethyl]amino]-1-piperidinyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[(3-nitrobenzoyl)amino]piperidine-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-[(3-nitrobenzoyl)amino]piperidine-1-carbothioyl]amino]benzoic acid methyl ester Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)N2CCC(CC2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)N2CCC(CC2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O5S/c1-30-20(27)14-5-7-16(8-6-14)23-21(31)24-11-9-17(10-12-24)22-19(26)15-3-2-4-18(13-15)25(28)29/h2-8,13,17H,9-12H2,1H3,(H,22,26)(H,23,31)