![1-(2-Ethylphenyl)-3-(9-propyl-9-azabicyclo-[3.3.1]non-3-yl)thiourea](/api/spectrum/94Itvpdf35y/structure.png?h=300&w=458 "1-(2-Ethylphenyl)-3-(9-propyl-9-azabicyclo-[3.3.1]non-3-yl)thiourea")
| SpectraBase Compound ID | HOLQfg5mQqm |
|---|---|
| InChI | InChI=1S/C20H31N3S/c1-3-12-23-17-9-7-10-18(23)14-16(13-17)21-20(24)22-19-11-6-5-8-15(19)4-2/h5-6,8,11,16-18H,3-4,7,9-10,12-14H2,1-2H3,(H2,21,22,24)/t16?,17-,18+ |
| InChIKey | XHKJFAGFDOQHKH-AYHJJNSGSA-N |
| Mol Weight | 345.55 g/mol |
| Molecular Formula | C20H31N3S |
| Exact Mass | 345.223869 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 94Itvpdf35y |
|---|---|
| Name | 1-(2-Ethylphenyl)-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/c1-3-12-23-17-9-7-10-18(23)14-16(13-17)21-20(24)22-19-11-6-5-8-15(19)4-2/h5-6,8,11,16-18H,3-4,7,9-10,12-14H2,1-2H3,(H2,21,22,24)/t16?,17-,18+ |
| InChIKey | XHKJFAGFDOQHKH-AYHJJNSGSA-N |
| Molecular Weight | 345.549 g/mol |
| SMILES | [C@@]12(N([C@@](CC(C2)NC(NC2=C(C=CC=C2)CC)=S)(CCC1)[H])CCC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891055 |