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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate Openeye Name: 3-[(1S)-1-methylpropyl]-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea CAS Name: N'-[(2S)-butan-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)-butan-2-yl]carbamimidothioate Traditional Name: 3-[(1S)-1-methylpropyl]-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea Formula: C14H19N3O4S MolecularWeight: 325.38336

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19N3O4S/c1-3-9(2)16-14(15)22-7-11-5-12(17(18)19)4-10-6-20-8-21-13(10)11/h4-5,9H,3,6-8H2,1-2H3,(H2,15,16)/t9-/m0/s1