N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Openeye Name: N-(1,3-benzodioxol-5-yl)-4-[(E)-cinnamyl]piperazin-4-ium-1-carbothioamide CAS Name: N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(1,3-benzodioxol-5-yl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Traditional Name: N-(1,3-benzodioxol-5-yl)-4-[(E)-cinnamyl]piperazin-4-ium-1-carbothioamide Formula: C21H24N3O2S+ MolecularWeight: 382.49916

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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)OCO4

Isomeric SMILES

C1CN(CC[NH+]1C/C=C/C2=CC=CC=C2)C(=S)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H23N3O2S/c27-21(22-18-8-9-19-20(15-18)26-16-25-19)24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2,(H,22,27)/p+1/b7-4+