![1-(3,4-Dimethylphenyl)-3-(9-propyl-9-azabicyclo-[3.3.1]non-3-yl)thiourea](/api/spectrum/5LDjFjKcYUT/structure.png?h=300&w=458 "1-(3,4-Dimethylphenyl)-3-(9-propyl-9-azabicyclo-[3.3.1]non-3-yl)thiourea")
| SpectraBase Compound ID | SJI9lgtO3Y |
|---|---|
| InChI | InChI=1S/C20H31N3S/c1-4-10-23-18-6-5-7-19(23)13-17(12-18)22-20(24)21-16-9-8-14(2)15(3)11-16/h8-9,11,17-19H,4-7,10,12-13H2,1-3H3,(H2,21,22,24)/t17?,18-,19+ |
| InChIKey | HBPXVIZUYBWJQN-YQQQUEKLSA-N |
| Mol Weight | 345.55 g/mol |
| Molecular Formula | C20H31N3S |
| Exact Mass | 345.223869 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5LDjFjKcYUT |
|---|---|
| Name | 1-(3,4-Dimethylphenyl)-3-(9-propyl-9-azabicyclo-[3.3.1]non-3-yl)thiourea |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 345.223869184 u |
| Formula | C20H31N3S |
| InChI | InChI=1S/C20H31N3S/c1-4-10-23-18-6-5-7-19(23)13-17(12-18)22-20(24)21-16-9-8-14(2)15(3)11-16/h8-9,11,17-19H,4-7,10,12-13H2,1-3H3,(H2,21,22,24)/t17?,18-,19+ |
| InChIKey | HBPXVIZUYBWJQN-YQQQUEKLSA-N |
| Molecular Weight | 345.549 g/mol |
| SMILES | [C@@]12(N([C@@](CC(C2)NC(NC2=CC(=C(C=C2)C)C)=S)(CCC1)[H])CCC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.862997 |