2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-6-phenyl-pyrimidin-4-olate

Systemtic Name: 2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-6-phenyl-pyrimidin-4-olate Openeye Name: 2-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-6-phenyl-pyrimidin-4-olate CAS Name: 2-[[2-(1-azepanyl)-2-oxoethyl]thio]-6-phenyl-4-pyrimidinolate IUPAC Name: 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-olate Traditional Name: 2-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-6-phenyl-pyrimidin-4-olate Formula: C18H20N3O2S- MolecularWeight: 342.4353

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=NC(=CC(=N2)[O-])C3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=NC(=CC(=N2)[O-])C3=CC=CC=C3

InChI

InChI=1S/C18H21N3O2S/c22-16-12-15(14-8-4-3-5-9-14)19-18(20-16)24-13-17(23)21-10-6-1-2-7-11-21/h3-5,8-9,12H,1-2,6-7,10-11,13H2,(H,19,20,22)/p-1