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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-(3-methylbutyl)carbamimidothioate Openeye Name: 3-isopentyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-(3-methylbutyl)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-methylbutyl)carbamimidothioate Traditional Name: 3-isoamyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C15H21N3O4S MolecularWeight: 339.40994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H21N3O4S/c1-10(2)3-4-17-15(16)23-8-12-6-13(18(19)20)5-11-7-21-9-22-14(11)12/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17)