![3-[1-(Adamantan-1-yl)butan-2-yl]-1-phenylthiourea](/api/spectrum/4Yy5TzBrjbT/structure.png?h=300&w=458 "3-[1-(Adamantan-1-yl)butan-2-yl]-1-phenylthiourea")
| SpectraBase Compound ID | 5QpiyFzVp9z |
|---|---|
| InChI | InChI=1S/C21H30N2S/c1-2-18(22-20(24)23-19-6-4-3-5-7-19)14-21-11-15-8-16(12-21)10-17(9-15)13-21/h3-7,15-18H,2,8-14H2,1H3,(H2,22,23,24)/t15-,16+,17-,18?,21- |
| InChIKey | XMUNXIMVVHMCPT-FSBPNAKKSA-N |
| Mol Weight | 342.55 g/mol |
| Molecular Formula | C21H30N2S |
| Exact Mass | 342.21297 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4Yy5TzBrjbT |
|---|---|
| Name | 3-[1-(Adamantan-1-yl)butan-2-yl]-1-phenylthiourea |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 342.212970148 u |
| Formula | C21H30N2S |
| InChI | InChI=1S/C21H30N2S/c1-2-18(22-20(24)23-19-6-4-3-5-7-19)14-21-11-15-8-16(12-21)10-17(9-15)13-21/h3-7,15-18H,2,8-14H2,1H3,(H2,22,23,24)/t15-,16+,17-,18?,21- |
| InChIKey | XMUNXIMVVHMCPT-FSBPNAKKSA-N |
| Molecular Weight | 342.545 g/mol |
| SMILES | C1[C@]2(C[C@]3(CC1(C[C@@](C2)(C3)[H])CC(CC)NC(NC1=CC=CC=C1)=S)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.834675 |