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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-phenethylcarbamimidothioate Openeye Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-phenethyl-isothiourea CAS Name: N'-phenethylcarbamimidothioic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-phenethylcarbamimidothioate Traditional Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3-phenethyl-isothiourea Formula: C18H19N3O4S MolecularWeight: 373.42616

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OCO1)CSC(=NCCC3=CC=CC=C3)N)[N+](=O)[O-]

Isomeric SMILES

C1C2=CC(=CC(=C2OCO1)CSC(=NCCC3=CC=CC=C3)N)[N+](=O)[O-]

InChI

InChI=1S/C18H19N3O4S/c19-18(20-7-6-13-4-2-1-3-5-13)26-11-15-9-16(21(22)23)8-14-10-24-12-25-17(14)15/h1-5,8-9H,6-7,10-12H2,(H2,19,20)