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

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-phenethyl-piperazin-4-ium-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-phenethyl-piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-phenethyl-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-phenethylpiperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-phenethyl-piperazin-4-ium-1-carbothioamide Formula: C21H33N4OS+ MolecularWeight: 389.57792

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NCCC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=S)NCCC3=CC=CC=C3

InChI

InChI=1S/C21H32N4OS/c26-20(24-12-6-1-2-7-13-24)18-23-14-16-25(17-15-23)21(27)22-11-10-19-8-4-3-5-9-19/h3-5,8-9H,1-2,6-7,10-18H2,(H,22,27)/p+1