(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate Openeye Name: 3-[(1R)-2-methoxy-1-methyl-ethyl]-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate Traditional Name: 3-[(1R)-2-methoxy-1-methyl-ethyl]-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C14H19N3O5S MolecularWeight: 341.38276

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19N3O5S/c1-9(5-20-2)16-14(15)23-7-11-4-12(17(18)19)3-10-6-21-8-22-13(10)11/h3-4,9H,5-8H2,1-2H3,(H2,15,16)/t9-/m1/s1