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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-propylcarbamimidothioate Openeye Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-propyl-isothiourea CAS Name: N'-propylcarbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-propylcarbamimidothioate Traditional Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-propyl-isothiourea Formula: C13H17N3O4S MolecularWeight: 311.35678

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17N3O4S/c1-2-3-15-13(14)21-7-10-5-11(16(17)18)4-9-6-19-8-20-12(9)10/h4-5H,2-3,6-8H2,1H3,(H2,14,15)