2-[2-azanyl-5-(phenylmethylsulfanyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-phenyl-ethanone bromide

Systemtic Name: 2-[2-azanyl-5-(phenylmethylsulfanyl)-1,3,4-thiadiazol-3-ium-3-yl]-1-phenyl-ethanone bromide Openeye Name: 2-(2-amino-5-benzylsulfanyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenyl-ethanone bromide CAS Name: 2-[2-amino-5-(phenylmethylthio)-1,3,4-thiadiazol-3-ium-3-yl]-1-phenylethanone bromide IUPAC Name: 2-(2-amino-5-benzylsulfanyl-1,3,4-thiadiazol-3-ium-3-yl)-1-phenylethanone bromide Traditional Name: 2-[2-amino-5-(benzylthio)-1,3,4-thiadiazol-3-ium-3-yl]-1-phenyl-ethanone bromide Formula: C17H16BrN3OS2 MolecularWeight: 422.36244

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=N[N+](=C(S2)N)CC(=O)C3=CC=CC=C3.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)CSC2=N[N+](=C(S2)N)CC(=O)C3=CC=CC=C3.[Br-]

InChI

InChI=1S/C17H15N3OS2.BrH/c18-16-20(11-15(21)14-9-5-2-6-10-14)19-17(23-16)22-12-13-7-3-1-4-8-13;/h1-10,18H,11-12H2;1H