(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate Openeye Name: 3-(3,5-dimethylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-(3,5-dimethylphenyl)carbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate Traditional Name: 3-(3,5-dimethylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C18H19N3O4S MolecularWeight: 373.42616

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N=C(N)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C

Isomeric SMILES

CC1=CC(=CC(=C1)N=C(N)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C

InChI

InChI=1S/C18H19N3O4S/c1-11-3-12(2)5-15(4-11)20-18(19)26-9-14-7-16(21(22)23)6-13-8-24-10-25-17(13)14/h3-7H,8-10H2,1-2H3,(H2,19,20)