3-[4-[5-(3-nitrophenyl)furan-2-yl]carbothioylpiperazin-1-ium-1-yl]propanenitrile

Systemtic Name: 3-[4-[5-(3-nitrophenyl)furan-2-yl]carbothioylpiperazin-1-ium-1-yl]propanenitrile Openeye Name: 3-[4-[5-(3-nitrophenyl)furan-2-carbothioyl]piperazin-1-ium-1-yl]propanenitrile CAS Name: 3-[4-[[5-(3-nitrophenyl)-2-furanyl]-sulfanylidenemethyl]-1-piperazin-1-iumyl]propanenitrile IUPAC Name: 3-[4-[5-(3-nitrophenyl)furan-2-carbothioyl]piperazin-1-ium-1-yl]propanenitrile Traditional Name: 3-[4-[5-(3-nitrophenyl)furan-2-carbothioyl]piperazin-1-ium-1-yl]propionitrile Formula: C18H19N4O3S+ MolecularWeight: 371.43346

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC#N)C(=S)C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCC#N)C(=S)C2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H18N4O3S/c19-7-2-8-20-9-11-21(12-10-20)18(26)17-6-5-16(25-17)14-3-1-4-15(13-14)22(23)24/h1,3-6,13H,2,8-12H2/p+1