N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

Systemtic Name: N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide Openeye Name: N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide CAS Name: N-[[4-(4-ethyl-1-piperazin-4-iumyl)anilino]-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide IUPAC Name: N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide Traditional Name: N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]thiocarbamoyl]-piperonylamide Formula: C21H25N4O3S+ MolecularWeight: 413.5132

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H24N4O3S/c1-2-24-9-11-25(12-10-24)17-6-4-16(5-7-17)22-21(29)23-20(26)15-3-8-18-19(13-15)28-14-27-18/h3-8,13H,2,9-12,14H2,1H3,(H2,22,23,26,29)/p+1