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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-ethylcarbamimidothioate Openeye Name: 3-ethyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-ethylcarbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-ethylcarbamimidothioate Traditional Name: 3-ethyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C12H15N3O4S MolecularWeight: 297.3302

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Descriptors Computed from Structure

Canonical SMILES:

CCN=C(N)SCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2

Isomeric SMILES

CCN=C(N)SCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2

InChI

InChI=1S/C12H15N3O4S/c1-2-14-12(13)20-6-9-4-10(15(16)17)3-8-5-18-7-19-11(8)9/h3-4H,2,5-7H2,1H3,(H2,13,14)