3-bromanyl-4-methoxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioyl]benzamide

Systemtic Name: 3-bromanyl-4-methoxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioyl]benzamide Openeye Name: 3-bromo-4-methoxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioyl]benzamide CAS Name: 3-bromo-4-methoxy-N-[[4-(1-piperidin-1-iumylmethyl)anilino]-sulfanylidenemethyl]benzamide IUPAC Name: 3-bromo-4-methoxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioyl]benzamide Traditional Name: 3-bromo-4-methoxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]thiocarbamoyl]benzamide Formula: C21H25BrN3O2S+ MolecularWeight: 463.4111

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C[NH+]3CCCCC3)Br

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C[NH+]3CCCCC3)Br

InChI

InChI=1S/C21H24BrN3O2S/c1-27-19-10-7-16(13-18(19)22)20(26)24-21(28)23-17-8-5-15(6-9-17)14-25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14H2,1H3,(H2,23,24,26,28)/p+1