3-methylbutyl 2-[1-[(3,5-dinitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-methylbutyl 2-[1-[(3,5-dinitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: isopentyl 2-[1-[(3,5-dinitrobenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3,5-dinitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 2-[1-[(3,5-dinitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3,5-dinitrobenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid isoamyl ester Formula: C19H23N5O8S MolecularWeight: 481.47962

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H23N5O8S/c1-11(2)3-6-32-16(25)10-15-18(27)20-4-5-22(15)19(33)21-17(26)12-7-13(23(28)29)9-14(8-12)24(30)31/h7-9,11,15H,3-6,10H2,1-2H3,(H,20,27)(H,21,26,33)