N-(pyridin-1-ium-3-ylmethyl)-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide

Systemtic Name: N-(pyridin-1-ium-3-ylmethyl)-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide Openeye Name: N-(pyridin-1-ium-3-ylmethyl)-4-[[(2-thioxo-1H-quinazolin-4-yl)amino]methyl]benzamide CAS Name: N-(3-pyridin-1-iumylmethyl)-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide IUPAC Name: N-(pyridin-1-ium-3-ylmethyl)-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide Traditional Name: N-(pyridin-1-ium-3-ylmethyl)-4-[[(2-thioxo-1H-quinazolin-4-yl)amino]methyl]benzamide Formula: C22H20N5OS+ MolecularWeight: 402.4921

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=NC(=S)N2)NCC3=CC=C(C=C3)C(=O)NCC4=C[NH+]=CC=C4

Isomeric SMILES

C1=CC=C2C(=C1)C(=NC(=S)N2)NCC3=CC=C(C=C3)C(=O)NCC4=C[NH+]=CC=C4

InChI

InChI=1S/C22H19N5OS/c28-21(25-14-16-4-3-11-23-12-16)17-9-7-15(8-10-17)13-24-20-18-5-1-2-6-19(18)26-22(29)27-20/h1-12H,13-14H2,(H,25,28)(H2,24,26,27,29)/p+1