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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-ethoxyphenyl)carbamimidothioate Openeye Name: 3-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-(4-ethoxyphenyl)carbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(4-ethoxyphenyl)carbamimidothioate Traditional Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-p-phenetyl-isothiourea Formula: C18H19N3O5S MolecularWeight: 389.42556

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N=C(N)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CCOC1=CC=C(C=C1)N=C(N)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C18H19N3O5S/c1-2-25-16-5-3-14(4-6-16)20-18(19)27-10-13-8-15(21(22)23)7-12-9-24-11-26-17(12)13/h3-8H,2,9-11H2,1H3,(H2,19,20)