[2-[2-(carbamimidoylsulfanylmethyl)-4-fluoranyl-phenyl]sulfanyl-5-nitro-phenyl]methyl carbamimidothioate dihydrobromide

Systemtic Name: [2-[2-(carbamimidoylsulfanylmethyl)-4-fluoranyl-phenyl]sulfanyl-5-nitro-phenyl]methyl carbamimidothioate dihydrobromide Openeye Name: 2-[[2-[2-(carbamimidoylsulfanylmethyl)-4-fluoro-phenyl]sulfanyl-5-nitro-phenyl]methyl]isothiourea dihydrobromide CAS Name: carbamimidothioic acid [2-[[2-[(carbamimidoylthio)methyl]-4-fluorophenyl]thio]-5-nitrophenyl]methyl ester dihydrobromide IUPAC Name: [2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-5-nitrophenyl]methyl carbamimidothioate dihydrobromide Traditional Name: 2-[2-[[2-[(amidinothio)methyl]-4-fluoro-phenyl]thio]-5-nitro-benzyl]isothiourea dihydrobromide Formula: C16H18Br2FN5O2S3 MolecularWeight: 587.347823

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1[N+](=O)[O-])CSC(=N)N)SC2=C(C=C(C=C2)F)CSC(=N)N.Br.Br

Isomeric SMILES

C1=CC(=C(C=C1[N+](=O)[O-])CSC(=N)N)SC2=C(C=C(C=C2)F)CSC(=N)N.Br.Br

InChI

InChI=1S/C16H16FN5O2S3.2BrH/c17-11-1-3-13(9(5-11)7-25-15(18)19)27-14-4-2-12(22(23)24)6-10(14)8-26-16(20)21;;/h1-6H,7-8H2,(H3,18,19)(H3,20,21);2*1H