4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperazine-1-carbothioamide

Systemtic Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperazine-1-carbothioamide Openeye Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(o-tolyl)piperazine-1-carbothioamide CAS Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)-1-piperazinecarbothioamide IUPAC Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperazine-1-carbothioamide Traditional Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(o-tolyl)piperazine-1-carbothioamide Formula: C21H25N3O4S2 MolecularWeight: 447.5709

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=S)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CC1=CC=CC=C1NC(=S)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H25N3O4S2/c1-16-5-2-3-6-18(16)22-21(29)23-9-11-24(12-10-23)30(25,26)17-7-8-19-20(15-17)28-14-4-13-27-19/h2-3,5-8,15H,4,9-14H2,1H3,(H,22,29)