| SpectraBase Spectrum ID |
IL1KnxTPD7W |
| Name |
1-(2,3-Dimethylphenyl)-6-propyl-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidin-4-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
330.151432517 u |
| Formula |
C17H22N4OS |
| InChI |
InChI=1S/C17H22N4OS/c1-4-8-20-9-13-15(18-10-20)21(17(23)19-16(13)22)14-7-5-6-11(2)12(14)3/h5-7,18H,4,8-10H2,1-3H3,(H,19,22,23) |
| InChIKey |
ZJWBTIPSOQFXIS-UHFFFAOYSA-N |
| Molecular Weight |
330.450 g/mol |
| SMILES |
C1=2C(NC(N(C2NCN(C1)CCC)C1=C(C(=CC=C1)C)C)=S)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.921689 |
![1-(2,3-dimethylphenyl)-6-propyl-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-one](/api/spectrum/IL1KnxTPD7W/structure.png?h=300&w=458 "1-(2,3-dimethylphenyl)-6-propyl-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-one")
