4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-(4-nitrophenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide Formula: C19H28N5O3S+ MolecularWeight: 406.52232

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H27N5O3S/c25-18(22-9-3-1-2-4-10-22)15-21-11-13-23(14-12-21)19(28)20-16-5-7-17(8-6-16)24(26)27/h5-8H,1-4,9-15H2,(H,20,28)/p+1