![(S)-1-(1-Benzylpiperidine-3-yl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea](/api/spectrum/D54VyxkDU8i/structure.png?h=300&w=458 "(S)-1-(1-Benzylpiperidine-3-yl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea")
| SpectraBase Compound ID | ECAnxRvVInZ |
|---|---|
| InChI | InChI=1S/C21H21F6N3S/c22-20(23,24)15-9-16(21(25,26)27)11-18(10-15)29-19(31)28-17-7-4-8-30(13-17)12-14-5-2-1-3-6-14/h1-3,5-6,9-11,17H,4,7-8,12-13H2,(H2,28,29,31)/t17-/m0/s1 |
| InChIKey | GIGMXVGAOIMLGB-KRWDZBQOSA-N |
| Mol Weight | 461.47 g/mol |
| Molecular Formula | C21H21F6N3S |
| Exact Mass | 461.136038 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D54VyxkDU8i |
|---|---|
| Name | (S)-1-(1-Benzylpiperidine-3-yl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 461.136037840 u |
| Formula | C21H21F6N3S |
| InChI | InChI=1S/C21H21F6N3S/c22-20(23,24)15-9-16(21(25,26)27)11-18(10-15)29-19(31)28-17-7-4-8-30(13-17)12-14-5-2-1-3-6-14/h1-3,5-6,9-11,17H,4,7-8,12-13H2,(H2,28,29,31)/t17-/m0/s1 |
| InChIKey | GIGMXVGAOIMLGB-KRWDZBQOSA-N |
| Molecular Weight | 461.470 g/mol |
| SMILES | C=1C(C(F)(F)F)=CC(C(F)(F)F)=CC1NC(N[C@@]1(CN(CCC1)CC1=CC=CC=C1)[H])=S |