N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-3,5-dinitro-benzamide

Systemtic Name: N-[2-cyanoethyl-(phenylmethyl)carbamothioyl]-3,5-dinitro-benzamide Openeye Name: N-[benzyl(2-cyanoethyl)carbamothioyl]-3,5-dinitro-benzamide CAS Name: N-[[2-cyanoethyl-(phenylmethyl)amino]-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[benzyl(2-cyanoethyl)carbamothioyl]-3,5-dinitrobenzamide Traditional Name: N-[benzyl(2-cyanoethyl)thiocarbamoyl]-3,5-dinitro-benzamide Formula: C18H15N5O5S MolecularWeight: 413.4072

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(CCC#N)C(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CN(CCC#N)C(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H15N5O5S/c19-7-4-8-21(12-13-5-2-1-3-6-13)18(29)20-17(24)14-9-15(22(25)26)11-16(10-14)23(27)28/h1-3,5-6,9-11H,4,8,12H2,(H,20,24,29)