5-nitro-N-phenyl-7-(phenylmethyl)-1,3,7-triazabicyclo[3.3.1]nonane-3-carbothioamide

Systemtic Name: 5-nitro-N-phenyl-7-(phenylmethyl)-1,3,7-triazabicyclo[3.3.1]nonane-3-carbothioamide Openeye Name: 7-benzyl-5-nitro-N-phenyl-1,3,7-triazabicyclo[3.3.1]nonane-3-carbothioamide CAS Name: 5-nitro-N-phenyl-7-(phenylmethyl)-1,3,7-triazabicyclo[3.3.1]nonane-3-carbothioamide IUPAC Name: 7-benzyl-5-nitro-N-phenyl-1,3,7-triazabicyclo[3.3.1]nonane-3-carbothioamide Traditional Name: 7-benzyl-5-nitro-N-phenyl-1,3,7-triazabicyclo[3.3.1]nonane-3-carbothioamide Formula: C20H23N5O2S MolecularWeight: 397.49392

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Descriptors Computed from Structure

Canonical SMILES:

C1C2(CN(CN1CN(C2)C(=S)NC3=CC=CC=C3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1C2(CN(CN1CN(C2)C(=S)NC3=CC=CC=C3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H23N5O2S/c26-25(27)20-12-22(11-17-7-3-1-4-8-17)15-23(13-20)16-24(14-20)19(28)21-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,21,28)