tert-butyl 4-[(3-nitrophenyl)carbonylcarbamothioyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[(3-nitrophenyl)carbonylcarbamothioyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate CAS Name: 4-[[[(3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate Traditional Name: 4-[(3-nitrobenzoyl)thiocarbamoyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C17H22N4O5S MolecularWeight: 394.44538

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C17H22N4O5S/c1-17(2,3)26-16(23)20-9-7-19(8-10-20)15(27)18-14(22)12-5-4-6-13(11-12)21(24)25/h4-6,11H,7-10H2,1-3H3,(H,18,22,27)