N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfonyl)piperazine-1-carbothioamide

Systemtic Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfonyl)piperazine-1-carbothioamide Openeye Name: 4-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide CAS Name: 4-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-piperazinecarbothioamide IUPAC Name: 4-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide Traditional Name: 4-besyl-N-homoveratryl-piperazine-1-carbothioamide Formula: C21H27N3O4S2 MolecularWeight: 449.58678

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=S)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=S)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)OC

InChI

InChI=1S/C21H27N3O4S2/c1-27-19-9-8-17(16-20(19)28-2)10-11-22-21(29)23-12-14-24(15-13-23)30(25,26)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,22,29)