(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloranyl-4-fluoranyl-phenyl)carbamimidothioate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloranyl-4-fluoranyl-phenyl)carbamimidothioate Openeye Name: 3-(3-chloro-4-fluoro-phenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-(3-chloro-4-fluorophenyl)carbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate Traditional Name: 3-(3-chloro-4-fluoro-phenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C16H13ClFN3O4S MolecularWeight: 397.808523

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OCO1)CSC(=NC3=CC(=C(C=C3)F)Cl)N)[N+](=O)[O-]

Isomeric SMILES

C1C2=CC(=CC(=C2OCO1)CSC(=NC3=CC(=C(C=C3)F)Cl)N)[N+](=O)[O-]

InChI

InChI=1S/C16H13ClFN3O4S/c17-13-5-11(1-2-14(13)18)20-16(19)26-7-10-4-12(21(22)23)3-9-6-24-8-25-15(9)10/h1-5H,6-8H2,(H2,19,20)