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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate Openeye Name: 3-(m-tolyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-(3-methylphenyl)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-methylphenyl)carbamimidothioate Traditional Name: 3-(m-tolyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C17H17N3O4S MolecularWeight: 359.39958

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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

Isomeric SMILES

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

InChI

InChI=1S/C17H17N3O4S/c1-11-3-2-4-14(5-11)19-17(18)25-9-13-7-15(20(21)22)6-12-8-23-10-24-16(12)13/h2-7H,8-10H2,1H3,(H2,18,19)