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

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

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19N3O4S/c1-2-3-4-16-14(15)22-8-11-6-12(17(18)19)5-10-7-20-9-21-13(10)11/h5-6H,2-4,7-9H2,1H3,(H2,15,16)