| SpectraBase Spectrum ID |
84VlZgMwcSJ |
| Name |
5-Acetylthiosemicarbazonyl-1,3-bis(2-methylphenyl)-1,2,3,4-tetrahydro-6-hydroxy-4-oxo-2-thioxopyrimidine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
439.113667282 u |
| Formula |
C21H21N5O2S2 |
| InChI |
InChI=1S/C21H21N5O2S2/c1-12-8-4-6-10-15(12)25-18(27)17(14(3)23-24-20(22)29)19(28)26(21(25)30)16-11-7-5-9-13(16)2/h4-11,27H,1-3H3,(H3,22,24,29)/b23-14+ |
| InChIKey |
AETSQIZTIVHGIF-OEAKJJBVSA-N |
| Molecular Weight |
439.552 g/mol |
| SMILES |
C1(N(C(=C(C(N1C1=C(C)C=CC=C1)=O)\C(=N\NC(=S)N)C)O)C=1C(C)=CC=CC1)=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.861448 |
