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4,6-Diamino-5-benzylpyrimidine-2(1H)-thione

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

4,6-Diamino-5-benzylpyrimidine-2(1H)-thione
SpectraBase Compound ID 7bHYHXb0DVB
InChI InChI=1S/C11H12N4S/c12-9-8(10(13)15-11(16)14-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,12,13,14,15,16)
InChIKey OLEKPFLPORAXJG-UHFFFAOYSA-N
Mol Weight 232.31 g/mol
Molecular Formula C11H12N4S
Exact Mass 232.078268 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LBFiZ8M9Xka
Name 4,6-Diamino-5-benzylpyrimidine-2(1H)-thione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 232.078267576 u
Formula C11H12N4S
InChI InChI=1S/C11H12N4S/c12-9-8(10(13)15-11(16)14-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,12,13,14,15,16)
InChIKey OLEKPFLPORAXJG-UHFFFAOYSA-N
Molecular Weight 232.305 g/mol
SMILES C1(=C(NC(N=C1N)=S)N)CC=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95285