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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate Openeye Name: 3-[(1S)-1,5-dimethylhexyl]-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-[(2S)-6-methylheptan-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'-[(2S)-6-methylheptan-2-yl]carbamimidothioate Traditional Name: 3-[(1S)-1,5-dimethylhexyl]-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C18H27N3O4S MolecularWeight: 381.48968

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3O4S/c1-12(2)5-4-6-13(3)20-18(19)26-10-15-8-16(21(22)23)7-14-9-24-11-25-17(14)15/h7-8,12-13H,4-6,9-11H2,1-3H3,(H2,19,20)/t13-/m0/s1