2-[[2-chloranyl-6-methoxy-4-[4-(phenylmethyl)piperazin-1-yl]carbothioyl-phenoxy]methyl]benzenecarbonitrile

Systemtic Name: 2-[[2-chloranyl-6-methoxy-4-[4-(phenylmethyl)piperazin-1-yl]carbothioyl-phenoxy]methyl]benzenecarbonitrile Openeye Name: 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2-chloro-6-methoxy-phenoxy]methyl]benzonitrile CAS Name: 2-[[2-chloro-6-methoxy-4-[[4-(phenylmethyl)-1-piperazinyl]-sulfanylidenemethyl]phenoxy]methyl]benzonitrile IUPAC Name: 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2-chloro-6-methoxyphenoxy]methyl]benzonitrile Traditional Name: 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2-chloro-6-methoxy-phenoxy]methyl]benzonitrile Formula: C27H26ClN3O2S MolecularWeight: 492.03224

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C(=S)N2CCN(CC2)CC3=CC=CC=C3)Cl)OCC4=CC=CC=C4C#N

Isomeric SMILES

COC1=C(C(=CC(=C1)C(=S)N2CCN(CC2)CC3=CC=CC=C3)Cl)OCC4=CC=CC=C4C#N

InChI

InChI=1S/C27H26ClN3O2S/c1-32-25-16-23(15-24(28)26(25)33-19-22-10-6-5-9-21(22)17-29)27(34)31-13-11-30(12-14-31)18-20-7-3-2-4-8-20/h2-10,15-16H,11-14,18-19H2,1H3