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

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(phenylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-benzyl-piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-(phenylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylpiperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-benzyl-piperazin-4-ium-1-carbothioamide Formula: C20H31N4OS+ MolecularWeight: 375.55134

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NCC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NCC3=CC=CC=C3

InChI

InChI=1S/C20H30N4OS/c25-19(23-10-6-1-2-7-11-23)17-22-12-14-24(15-13-22)20(26)21-16-18-8-4-3-5-9-18/h3-5,8-9H,1-2,6-7,10-17H2,(H,21,26)/p+1