iron; 6-pyridin-1-ium-2-ylpyridine-2-carbothioamide; 6-pyridin-1-ium-3-ylpyridine-2-carbothioamide

Systemtic Name: iron; 6-pyridin-1-ium-2-ylpyridine-2-carbothioamide; 6-pyridin-1-ium-3-ylpyridine-2-carbothioamide Openeye Name: iron; 6-pyridin-1-ium-2-ylpyridine-2-carbothioamide; 6-pyridin-1-ium-3-ylpyridine-2-carbothioamide CAS Name: iron; 6-(2-pyridin-1-iumyl)-2-pyridinecarbothioamide; 6-(3-pyridin-1-iumyl)-2-pyridinecarbothioamide IUPAC Name: iron; 6-pyridin-1-ium-2-ylpyridine-2-carbothioamide; 6-pyridin-1-ium-3-ylpyridine-2-carbothioamide Traditional Name: iron; 6-pyridin-1-ium-2-ylthiopicolinamide; 6-pyridin-1-ium-3-ylthiopicolinamide Formula: C22H20FeN6S2+2 MolecularWeight: 488.4094

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[NH+]C(=C1)C2=NC(=CC=C2)C(=S)N.C1=CC(=NC(=C1)C(=S)N)C2=C[NH+]=CC=C2.[Fe]

Isomeric SMILES

C1=CC=[NH+]C(=C1)C2=NC(=CC=C2)C(=S)N.C1=CC(=NC(=C1)C(=S)N)C2=C[NH+]=CC=C2.[Fe]

InChI

InChI=1S/2C11H9N3S.Fe/c12-11(15)10-5-1-4-9(14-10)8-3-2-6-13-7-8;12-11(15)10-6-3-5-9(14-10)8-4-1-2-7-13-8;/h2*1-7H,(H2,12,15);/p+2