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

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-(4-fluorobenzyl)piperazin-4-ium-1-carbothioamide Formula: C20H30FN4OS+ MolecularWeight: 393.541803

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29FN4OS/c21-18-7-5-17(6-8-18)15-22-20(27)25-13-11-23(12-14-25)16-19(26)24-9-3-1-2-4-10-24/h5-8H,1-4,9-16H2,(H,22,27)/p+1