4-(1,3-benzodioxol-5-ylmethyl)-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(phenylthio)ethyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-phenylsulfanylethyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-[2-(phenylthio)ethyl]-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C21H26N3O2S2+ MolecularWeight: 416.58004

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NCCSC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NCCSC4=CC=CC=C4

InChI

InChI=1S/C21H25N3O2S2/c27-21(22-8-13-28-18-4-2-1-3-5-18)24-11-9-23(10-12-24)15-17-6-7-19-20(14-17)26-16-25-19/h1-7,14H,8-13,15-16H2,(H,22,27)/p+1