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4-keto-6-(4-methoxyphenyl)-2-thioxo-1H-pyrimidine-5-carbonitrile

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 MS (GC)

4-keto-6-(4-methoxyphenyl)-2-thioxo-1H-pyrimidine-5-carbonitrile
SpectraBase Compound ID 66WAYUOojeT
InChI InChI=1S/C12H9N3O2S/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5H,1H3,(H2,14,15,16,18)
InChIKey PXEWDUZAXRERFW-UHFFFAOYSA-N
Mol Weight 259.28 g/mol
Molecular Formula C12H9N3O2S
Exact Mass 259.041548 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Ju56JYA0Bup
Name 4-Keto-6-(4-methoxyphenyl)-2-thioxo-1H-pyrimidine-5-carbonitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 259.041547714 u
Formula C12H9N3O2S
InChI InChI=1S/C12H9N3O2S/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5H,1H3,(H2,14,15,16,18)
InChIKey PXEWDUZAXRERFW-UHFFFAOYSA-N
Molecular Weight 259.283 g/mol
SMILES C1(NC(C(=C(N1)C=1C=CC(=CC1)OC)C#N)=O)=S
Spectrum/Structure Validation Score (Vapor Phase IR) 0.864608