2-[[2-ethoxy-4-[4-(phenylmethyl)piperazin-1-yl]carbothioyl-phenoxy]methyl]benzenecarbonitrile

Systemtic Name: 2-[[2-ethoxy-4-[4-(phenylmethyl)piperazin-1-yl]carbothioyl-phenoxy]methyl]benzenecarbonitrile Openeye Name: 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxy-phenoxy]methyl]benzonitrile CAS Name: 2-[[2-ethoxy-4-[[4-(phenylmethyl)-1-piperazinyl]-sulfanylidenemethyl]phenoxy]methyl]benzonitrile IUPAC Name: 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]methyl]benzonitrile Traditional Name: 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxy-phenoxy]methyl]benzonitrile Formula: C28H29N3O2S MolecularWeight: 471.61376

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(=S)N2CCN(CC2)CC3=CC=CC=C3)OCC4=CC=CC=C4C#N

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(=S)N2CCN(CC2)CC3=CC=CC=C3)OCC4=CC=CC=C4C#N

InChI

InChI=1S/C28H29N3O2S/c1-2-32-27-18-23(12-13-26(27)33-21-25-11-7-6-10-24(25)19-29)28(34)31-16-14-30(15-17-31)20-22-8-4-3-5-9-22/h3-13,18H,2,14-17,20-21H2,1H3