N-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-carbothioamide Openeye Name: N-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-carbothioamide CAS Name: N-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-carbothioamide Traditional Name: N-(4-methoxyphenyl)-4-[3-(trifluoromethyl)benzyl]piperazin-4-ium-1-carbothioamide Formula: C20H23F3N3OS+ MolecularWeight: 410.47633

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC(=CC=C3)C(F)(F)F

Isomeric SMILES

COC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C20H22F3N3OS/c1-27-18-7-5-17(6-8-18)24-19(28)26-11-9-25(10-12-26)14-15-3-2-4-16(13-15)20(21,22)23/h2-8,13H,9-12,14H2,1H3,(H,24,28)/p+1