4-[(2-methoxy-5-methyl-phenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[(2-methoxy-5-methyl-phenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(2-methoxy-5-methyl-phenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[(2-methoxy-5-methylphenyl)methyl]-N-[2-(phenylthio)ethyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[(2-methoxy-5-methylphenyl)methyl]-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(2-methoxy-5-methyl-benzyl)-N-[2-(phenylthio)ethyl]piperazin-4-ium-1-carbothioamide Formula: C22H30N3OS2+ MolecularWeight: 416.6231

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=S)NCCSC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=S)NCCSC3=CC=CC=C3

InChI

InChI=1S/C22H29N3OS2/c1-18-8-9-21(26-2)19(16-18)17-24-11-13-25(14-12-24)22(27)23-10-15-28-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3,(H,23,27)/p+1