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

Systemtic Name: 3-butyl-6-oxidanylidene-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Openeye Name: 3-butyl-6-oxo-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-olate CAS Name: 3-butyl-6-oxo-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-pyrimidinolate IUPAC Name: 3-butyl-6-oxo-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Traditional Name: 3-butyl-6-keto-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-olate Formula: C17H21N3O2S MolecularWeight: 331.43254

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(C(=O)NC1=S)C2C3=CC=CC=C3CC[NH2+]2)[O-]

Isomeric SMILES

CCCCN1C(=C(C(=O)NC1=S)[C@@H]2C3=CC=CC=C3CC[NH2+]2)[O-]

InChI

InChI=1S/C17H21N3O2S/c1-2-3-10-20-16(22)13(15(21)19-17(20)23)14-12-7-5-4-6-11(12)8-9-18-14/h4-7,14,18,22H,2-3,8-10H2,1H3,(H,19,21,23)/t14-/m0/s1