4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-(2,5-dimethoxybenzyl)-N-(4-fluorobenzyl)piperazin-4-ium-1-carbothioamide Formula: C21H27FN3O2S+ MolecularWeight: 404.521383

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=S)NCC3=CC=C(C=C3)F

Isomeric SMILES

COC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=S)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C21H26FN3O2S/c1-26-19-7-8-20(27-2)17(13-19)15-24-9-11-25(12-10-24)21(28)23-14-16-3-5-18(22)6-4-16/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,28)/p+1