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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-prop-2-enylcarbamimidothioate Openeye Name: 3-allyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-prop-2-enylcarbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-prop-2-enylcarbamimidothioate Traditional Name: 3-allyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C13H15N3O4S MolecularWeight: 309.3409

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H15N3O4S/c1-2-3-15-13(14)21-7-10-5-11(16(17)18)4-9-6-19-8-20-12(9)10/h2,4-5H,1,3,6-8H2,(H2,14,15)