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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N,N'-diethylcarbamimidothioate hydrochloride Openeye Name: 1,3-diethyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea hydrochloride CAS Name: N,N'-diethylcarbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester hydrochloride IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N,N'-diethylcarbamimidothioate hydrochloride Traditional Name: 1,3-diethyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isothiourea hydrochloride Formula: C14H20ClN3O4S MolecularWeight: 361.8443

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=NCC)SCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2.Cl

Isomeric SMILES

CCNC(=NCC)SCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2.Cl

InChI

InChI=1S/C14H19N3O4S.ClH/c1-3-15-14(16-4-2)22-8-11-6-12(17(18)19)5-10-7-20-9-21-13(10)11;/h5-6H,3-4,7-9H2,1-2H3,(H,15,16);1H