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

Systemtic Name: 4-[(2-methylphenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(o-tolylmethyl)-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[(2-methylphenyl)methyl]-N-[2-(phenylthio)ethyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[(2-methylphenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(2-methylbenzyl)-N-[2-(phenylthio)ethyl]piperazin-4-ium-1-carbothioamide Formula: C21H28N3S2+ MolecularWeight: 386.59712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NCCSC3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=S)NCCSC3=CC=CC=C3

InChI

InChI=1S/C21H27N3S2/c1-18-7-5-6-8-19(18)17-23-12-14-24(15-13-23)21(25)22-11-16-26-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3,(H,22,25)/p+1