N-[(1S,2S)-2-isothiocyanatocyclohexyl]-3,5-dinitro-benzamide

Systemtic Name: N-[(1S,2S)-2-isothiocyanatocyclohexyl]-3,5-dinitro-benzamide Openeye Name: N-[(1S,2S)-2-isothiocyanatocyclohexyl]-3,5-dinitro-benzamide CAS Name: N-[(1S,2S)-2-isothiocyanatocyclohexyl]-3,5-dinitrobenzamide IUPAC Name: N-[(1S,2S)-2-isothiocyanatocyclohexyl]-3,5-dinitrobenzamide Traditional Name: N-[(1S,2S)-2-isothiocyanatocyclohexyl]-3,5-dinitro-benzamide Formula: C14H14N4O5S MolecularWeight: 350.34976

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])N=C=S

Isomeric SMILES

C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])N=C=S

InChI

InChI=1S/C14H14N4O5S/c19-14(16-13-4-2-1-3-12(13)15-8-24)9-5-10(17(20)21)7-11(6-9)18(22)23/h5-7,12-13H,1-4H2,(H,16,19)/t12-,13-/m0/s1