![Anti-(2rs,3rs)-N-{3-hydroxy-2-methyl-3-(phenylthio)cyclohexenyl]propyl}-N'-(p-nitrophenyl)urea](/api/spectrum/B5nf2RNFdrs/structure.png?h=300&w=458 "Anti-(2rs,3rs)-N-{3-hydroxy-2-methyl-3-(phenylthio)cyclohexenyl]propyl}-N'-(p-nitrophenyl)urea")
| SpectraBase Compound ID | HBijh1SxUX1 |
|---|---|
| InChI | InChI=1S/C23H29N3O4S/c1-17(16-24-22(28)25-18-10-12-19(13-11-18)26(29)30)21(27)23(14-6-3-7-15-23)31-20-8-4-2-5-9-20/h2,4-5,8-13,17,21,27H,3,6-7,14-16H2,1H3,(H2,24,25,28) |
| InChIKey | VFJRHZXQULXZLP-UHFFFAOYSA-N |
| Mol Weight | 443.56 g/mol |
| Molecular Formula | C23H29N3O4S |
| Exact Mass | 443.187878 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B5nf2RNFdrs |
|---|---|
| Name | Anti-(2rs,3rs)-N-{3-hydroxy-2-methyl-3-(phenylthio)cyclohexenyl]propyl}-N'-(p-nitrophenyl)urea |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 443.187877596 u |
| Formula | C23H29N3O4S |
| InChI | InChI=1S/C23H29N3O4S/c1-17(16-24-22(28)25-18-10-12-19(13-11-18)26(29)30)21(27)23(14-6-3-7-15-23)31-20-8-4-2-5-9-20/h2,4-5,8-13,17,21,27H,3,6-7,14-16H2,1H3,(H2,24,25,28) |
| InChIKey | VFJRHZXQULXZLP-UHFFFAOYSA-N |
| Molecular Weight | 443.562 g/mol |
| SMILES | C1(N(=O)=O)=CC=C(NC(NCC(C(C2(SC=3C=CC=CC3)CCCCC2)O)C)=O)C=C1 |