3-(4-methylphenyl)-6-oxidanylidene-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate

Systemtic Name: 3-(4-methylphenyl)-6-oxidanylidene-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Openeye Name: 6-oxo-3-(p-tolyl)-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-olate CAS Name: 3-(4-methylphenyl)-6-oxo-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-pyrimidinolate IUPAC Name: 3-(4-methylphenyl)-6-oxo-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Traditional Name: 6-keto-3-(p-tolyl)-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-olate Formula: C20H19N3O2S MolecularWeight: 365.44876

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C3C4=CC=CC=C4CC[NH2+]3)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)[C@@H]3C4=CC=CC=C4CC[NH2+]3)[O-]

InChI

InChI=1S/C20H19N3O2S/c1-12-6-8-14(9-7-12)23-19(25)16(18(24)22-20(23)26)17-15-5-3-2-4-13(15)10-11-21-17/h2-9,17,21,25H,10-11H2,1H3,(H,22,24,26)/t17-/m0/s1