4-(6,7-dimethoxyisoquinolin-1-yl)-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

Systemtic Name: 4-(6,7-dimethoxyisoquinolin-1-yl)-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide Openeye Name: 4-(6,7-dimethoxy-1-isoquinolyl)-N-(3-pyridylmethyl)piperazine-1-carbothioamide CAS Name: 4-(6,7-dimethoxy-1-isoquinolinyl)-N-(3-pyridinylmethyl)-1-piperazinecarbothioamide IUPAC Name: 4-(6,7-dimethoxyisoquinolin-1-yl)-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide Traditional Name: 4-(6,7-dimethoxy-1-isoquinolyl)-N-(3-pyridylmethyl)piperazine-1-carbothioamide Formula: C22H25N5O2S MolecularWeight: 423.5312

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C=CN=C2N3CCN(CC3)C(=S)NCC4=CN=CC=C4)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C=CN=C2N3CCN(CC3)C(=S)NCC4=CN=CC=C4)OC

InChI

InChI=1S/C22H25N5O2S/c1-28-19-12-17-5-7-24-21(18(17)13-20(19)29-2)26-8-10-27(11-9-26)22(30)25-15-16-4-3-6-23-14-16/h3-7,12-14H,8-11,15H2,1-2H3,(H,25,30)