2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioylphenoxy]methyl]benzenecarbonitrile

Systemtic Name: 2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbothioylphenoxy]methyl]benzenecarbonitrile Openeye Name: 2-[[4-(4-benzylpiperazin-4-ium-1-carbothioyl)phenoxy]methyl]benzonitrile CAS Name: 2-[[4-[[4-(phenylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]phenoxy]methyl]benzonitrile IUPAC Name: 2-[[4-(4-benzylpiperazin-4-ium-1-carbothioyl)phenoxy]methyl]benzonitrile Traditional Name: 2-[[4-(4-benzylpiperazin-4-ium-1-carbothioyl)phenoxy]methyl]benzonitrile Formula: C26H26N3OS+ MolecularWeight: 428.56914

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=S)C3=CC=C(C=C3)OCC4=CC=CC=C4C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=S)C3=CC=C(C=C3)OCC4=CC=CC=C4C#N

InChI

InChI=1S/C26H25N3OS/c27-18-23-8-4-5-9-24(23)20-30-25-12-10-22(11-13-25)26(31)29-16-14-28(15-17-29)19-21-6-2-1-3-7-21/h1-13H,14-17,19-20H2/p+1