N-ethyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

Systemtic Name: N-ethyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine Openeye Name: N-ethyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine CAS Name: N-ethyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,3,4-thiadiazol-2-amine IUPAC Name: N-ethyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine Traditional Name: ethyl-[5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1,3,4-thiadiazol-2-yl]amine Formula: C13H14N4O4S2 MolecularWeight: 354.40466

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=NN=C(S1)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CCNC1=NN=C(S1)SCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C13H14N4O4S2/c1-2-14-12-15-16-13(23-12)22-6-9-4-10(17(18)19)3-8-5-20-7-21-11(8)9/h3-4H,2,5-7H2,1H3,(H,14,15)