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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17N3O4S/c1-8(2)15-13(14)21-6-10-4-11(16(17)18)3-9-5-19-7-20-12(9)10/h3-4,8H,5-7H2,1-2H3,(H2,14,15)