3-[1-(phenylmethyl)piperidin-1-ium-4-yl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one

Systemtic Name: 3-[1-(phenylmethyl)piperidin-1-ium-4-yl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one Openeye Name: 3-(1-benzylpiperidin-1-ium-4-yl)-2-thioxo-1H-benzothiopheno[3,2-d]pyrimidin-4-one CAS Name: 3-[1-(phenylmethyl)-4-piperidin-1-iumyl]-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one IUPAC Name: 3-(1-benzylpiperidin-1-ium-4-yl)-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-4-one Traditional Name: 3-(1-benzylpiperidin-1-ium-4-yl)-2-thioxo-1H-benzothiopheno[3,2-d]pyrimidin-4-one Formula: C22H22N3OS2+ MolecularWeight: 408.55958

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1N2C(=O)C3=C(C4=CC=CC=C4S3)NC2=S)CC5=CC=CC=C5

Isomeric SMILES

C1C[NH+](CCC1N2C(=O)C3=C(C4=CC=CC=C4S3)NC2=S)CC5=CC=CC=C5

InChI

InChI=1S/C22H21N3OS2/c26-21-20-19(17-8-4-5-9-18(17)28-20)23-22(27)25(21)16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,23,27)/p+1