butyl 2-[1-[(3-nitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: butyl 2-[1-[(3-nitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: butyl 2-[1-[(3-nitrobenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid butyl ester IUPAC Name: butyl 2-[1-[(3-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[3-keto-1-[(3-nitrobenzoyl)thiocarbamoyl]piperazin-2-yl]acetic acid butyl ester Formula: C18H22N4O6S MolecularWeight: 422.45548

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H22N4O6S/c1-2-3-9-28-15(23)11-14-17(25)19-7-8-21(14)18(29)20-16(24)12-5-4-6-13(10-12)22(26)27/h4-6,10,14H,2-3,7-9,11H2,1H3,(H,19,25)(H,20,24,29)