ethyl 4-[[1-(3-nitropyridin-2-yl)piperidin-4-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[1-(3-nitropyridin-2-yl)piperidin-4-yl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[1-(3-nitro-2-pyridyl)-4-piperidyl]carbamothioylamino]benzoate CAS Name: 4-[[[[1-(3-nitro-2-pyridinyl)-4-piperidinyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[1-(3-nitropyridin-2-yl)piperidin-4-yl]carbamothioylamino]benzoate Traditional Name: 4-[[1-(3-nitro-2-pyridyl)-4-piperidyl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C20H23N5O4S MolecularWeight: 429.49272

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2CCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2CCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N5O4S/c1-2-29-19(26)14-5-7-15(8-6-14)22-20(30)23-16-9-12-24(13-10-16)18-17(25(27)28)4-3-11-21-18/h3-8,11,16H,2,9-10,12-13H2,1H3,(H2,22,23,30)