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4-N-Propoxycarbonylmethylthiouracil

View entire compound with spectra: 1 NMR, and 1 FTIR

4-N-Propoxycarbonylmethylthiouracil
SpectraBase Compound ID DhidTcGDXbE
InChI InChI=1S/C9H12N2O3S/c1-2-5-14-8(12)6-15-7-3-4-10-9(13)11-7/h3-4H,2,5-6H2,1H3,(H,10,11,13)
InChIKey ADRXYVYGDZREFF-UHFFFAOYSA-N
Mol Weight 228.27 g/mol
Molecular Formula C9H12N2O3S
Exact Mass 228.056863 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2gy8ROAbdor
Name 4-N-Propoxycarbonylmethylthiouracil
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 228.056863425 u
Formula C9H12N2O3S
InChI InChI=1S/C9H12N2O3S/c1-2-5-14-8(12)6-15-7-3-4-10-9(13)11-7/h3-4H,2,5-6H2,1H3,(H,10,11,13)
InChIKey ADRXYVYGDZREFF-UHFFFAOYSA-N
Molecular Weight 228.266 g/mol
SMILES C=1NC(=O)N=C(C1)SCC(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.906444