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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-methoxyphenyl)carbamimidothioate Openeye Name: 3-(3-methoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-(3-methoxyphenyl)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-methoxyphenyl)carbamimidothioate Traditional Name: 3-(3-methoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C17H17N3O5S MolecularWeight: 375.39898

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)N=C(N)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

COC1=CC=CC(=C1)N=C(N)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C17H17N3O5S/c1-23-15-4-2-3-13(7-15)19-17(18)26-9-12-6-14(20(21)22)5-11-8-24-10-25-16(11)12/h2-7H,8-10H2,1H3,(H2,18,19)