1-(4-fluorophenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(4-fluorophenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(4-fluorophenyl)-3-mercapto-3-[(phenylmethyl)amino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-1-(4-fluorophenyl)-3-mercapto-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C21H18FN2OS+ MolecularWeight: 365.443823

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=C(C(=O)C2=CC=C(C=C2)F)[N+]3=CC=CC=C3)S

Isomeric SMILES

C1=CC=C(C=C1)CNC(=C(C(=O)C2=CC=C(C=C2)F)[N+]3=CC=CC=C3)S

InChI

InChI=1S/C21H17FN2OS/c22-18-11-9-17(10-12-18)20(25)19(24-13-5-2-6-14-24)21(26)23-15-16-7-3-1-4-8-16/h1-14H,15H2,(H-,23,25,26)/p+1