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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate Openeye Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(1R)-1-phenylethyl]isothiourea CAS Name: N'-[(1R)-1-phenylethyl]carbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate Traditional Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(1R)-1-phenylethyl]isothiourea Formula: C18H19N3O4S MolecularWeight: 373.42616

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)N=C(N)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

C[C@H](C1=CC=CC=C1)N=C(N)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C18H19N3O4S/c1-12(13-5-3-2-4-6-13)20-18(19)26-10-15-8-16(21(22)23)7-14-9-24-11-25-17(14)15/h2-8,12H,9-11H2,1H3,(H2,19,20)/t12-/m1/s1