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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-tert-butylcarbamimidothioate Openeye Name: 3-tert-butyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-tert-butylcarbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-tert-butylcarbamimidothioate Traditional Name: 3-tert-butyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C14H19N3O4S MolecularWeight: 325.38336

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19N3O4S/c1-14(2,3)16-13(15)22-7-10-5-11(17(18)19)4-9-6-20-8-21-12(9)10/h4-5H,6-8H2,1-3H3,(H2,15,16)