N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(E)-cinnamyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-4-ium-1-carbothioamide CAS Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-[(E)-cinnamyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-4-ium-1-carbothioamide Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC=CC2=CC=CC=C2)C(=S)NC3=CC4=C(C=C3)OCCO4

Isomeric SMILES

C1CN(CC[NH+]1C/C=C/C2=CC=CC=C2)C(=S)NC3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C22H25N3O2S/c28-22(23-19-8-9-20-21(17-19)27-16-15-26-20)25-13-11-24(12-14-25)10-4-7-18-5-2-1-3-6-18/h1-9,17H,10-16H2,(H,23,28)/p+1/b7-4+