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(S)-1-(1-Benzylpiperidine-3-yl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

View entire compound with spectra: 1 MS (GC)

(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

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CpHAKXttRio
Name (S)-1-(1-Benzylpiperidine-3-yl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
Alternate Name(s) (S)-1-(1-benzylpiperidin-3-yl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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
Literature Reference DOI 10.1021/ol302005f
Molecular Weight 461.470 g/mol
SMILES N(C(N[C@@]1(CN(CCC1)Cc1ccccc1)[H])=S)c1cc(cc(C(F)(F)F)c1)C(F)(F)F
SPLASH splash10-00dl-9800000000-2c2debc9c05d88357c07
Source of Spectrum A1-14-4518/SMS8-4f
Wiley ID 1750569