N-tert-butyl-2-[4-[(4-nitrophenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(4-nitrophenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(4-nitrophenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(4-nitroanilino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(4-nitrophenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(4-nitrophenyl)thiocarbamoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C18H28N5O3S+ MolecularWeight: 394.51162

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H27N5O3S/c1-18(2,3)20-16(24)13-21-9-4-10-22(12-11-21)17(27)19-14-5-7-15(8-6-14)23(25)26/h5-8H,4,9-13H2,1-3H3,(H,19,27)(H,20,24)/p+1