[1-oxidanidyl-4-oxidanylidene-3-(propylcarbamoyl)quinoxalin-4-ium-2-yl]methyl carbamimidothioate

Systemtic Name: [1-oxidanidyl-4-oxidanylidene-3-(propylcarbamoyl)quinoxalin-4-ium-2-yl]methyl carbamimidothioate Openeye Name: 3-(carbamimidoylsulfanylmethyl)-4-oxido-1-oxo-N-propyl-quinoxalin-1-ium-2-carboxamide CAS Name: carbamimidothioic acid [1-oxido-4-oxo-3-[oxo(propylamino)methyl]-2-quinoxalin-4-iumyl]methyl ester IUPAC Name: [1-oxido-4-oxo-3-(propylcarbamoyl)quinoxalin-4-ium-2-yl]methyl carbamimidothioate Traditional Name: 3-[(amidinothio)methyl]-1-keto-4-oxido-N-propyl-quinoxalin-1-ium-2-carboxamide Formula: C14H17N5O3S MolecularWeight: 335.38148

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)C1=C(N(C2=CC=CC=C2[N+]1=O)[O-])CSC(=N)N

Isomeric SMILES

CCCNC(=O)C1=C(N(C2=CC=CC=C2[N+]1=O)[O-])CSC(=N)N

InChI

InChI=1S/C14H17N5O3S/c1-2-7-17-13(20)12-11(8-23-14(15)16)18(21)9-5-3-4-6-10(9)19(12)22/h3-6H,2,7-8H2,1H3,(H3,15,16)(H,17,20)