(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(2-methoxyethyl)carbamimidothioate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(2-methoxyethyl)carbamimidothioate Openeye Name: 3-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-(2-methoxyethyl)carbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(2-methoxyethyl)carbamimidothioate Traditional Name: 3-(2-methoxyethyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C13H17N3O5S MolecularWeight: 327.35618

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17N3O5S/c1-19-3-2-15-13(14)22-7-10-5-11(16(17)18)4-9-6-20-8-21-12(9)10/h4-5H,2-3,6-8H2,1H3,(H2,14,15)