[2-[2-(carbamimidoylsulfanylmethyl)-4-chloranyl-phenoxy]-5-nitro-phenyl]methyl carbamimidothioate

Systemtic Name: [2-[2-(carbamimidoylsulfanylmethyl)-4-chloranyl-phenoxy]-5-nitro-phenyl]methyl carbamimidothioate Openeye Name: 2-[[2-[2-(carbamimidoylsulfanylmethyl)-4-chloro-phenoxy]-5-nitro-phenyl]methyl]isothiourea CAS Name: carbamimidothioic acid [2-[2-[(carbamimidoylthio)methyl]-4-chlorophenoxy]-5-nitrophenyl]methyl ester IUPAC Name: [2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate Traditional Name: 2-[2-[2-[(amidinothio)methyl]-4-chloro-phenoxy]-5-nitro-benzyl]isothiourea Formula: C16H16ClN5O3S2 MolecularWeight: 425.91294

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1[N+](=O)[O-])CSC(=N)N)OC2=C(C=C(C=C2)Cl)CSC(=N)N

Isomeric SMILES

C1=CC(=C(C=C1[N+](=O)[O-])CSC(=N)N)OC2=C(C=C(C=C2)Cl)CSC(=N)N

InChI

InChI=1S/C16H16ClN5O3S2/c17-11-1-3-13(9(5-11)7-26-15(18)19)25-14-4-2-12(22(23)24)6-10(14)8-27-16(20)21/h1-6H,7-8H2,(H3,18,19)(H3,20,21)