4-[(4-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[(4-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(4-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[(4-methoxyphenyl)methyl]-N-[2-(phenylthio)ethyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[(4-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-p-anisyl-N-[2-(phenylthio)ethyl]piperazin-4-ium-1-carbothioamide Formula: C21H28N3OS2+ MolecularWeight: 402.59652

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=S)NCCSC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=S)NCCSC3=CC=CC=C3

InChI

InChI=1S/C21H27N3OS2/c1-25-19-9-7-18(8-10-19)17-23-12-14-24(15-13-23)21(26)22-11-16-27-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3,(H,22,26)/p+1