| SpectraBase Spectrum ID |
1yor6wHxeX6 |
| Name |
(1S,9S)-N-(2H-1,3-Benzodioxol-5-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0(2,7)]trideca-2,4-diene-11-carbothioamide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
369.114712655 u |
| Formula |
C19H19N3O3S |
| InChI |
InChI=1S/C19H19N3O3S/c23-18-3-1-2-15-13-6-12(9-22(15)18)8-21(10-13)19(26)20-14-4-5-16-17(7-14)25-11-24-16/h1-5,7,12-13H,6,8-11H2,(H,20,26)/t12-,13+/m0/s1 |
| InChIKey |
YWZRZBRWSJYIKP-QWHCGFSZSA-N |
| Molecular Weight |
369.439 g/mol |
| SMILES |
C=1(NC(=S)N2C[C@@]3(C4=CC=CC(=O)N4C[C@@](C3)(C2)[H])[H])C=CC2=C(C1)OCO2 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.804968 |
![(1S,9S)-N-(2H-1,3-benzodioxol-5-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0(2,7)]trideca-2,4-diene-11-carbothioamide](/api/spectrum/1yor6wHxeX6/structure.png?h=300&w=458 "(1S,9S)-N-(2H-1,3-benzodioxol-5-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0(2,7)]trideca-2,4-diene-11-carbothioamide")
