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(SS,SC)-N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[1'-(S-methyl-S-phenylsulfonimidoylmethyl)-2'-methylpropyl]thiourea
SpectraBase Compound ID Jl5ac9LEH3j
InChI InChI=1S/C21H23F6N3OS2/c1-13(2)18(12-28-33(3,31)17-7-5-4-6-8-17)30-19(32)29-16-10-14(20(22,23)24)9-15(11-16)21(25,26)27/h4-11,13,18H,12H2,1-3H3,(H2,29,30,32)/t18-,33?/m1/s1
InChIKey RWAIIQZEYVMUFT-FNPLBGOPSA-N
Mol Weight 511.55 g/mol
Molecular Formula C21H23F6N3OS2
Exact Mass 511.118674 g/mol

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LkRo4dAm6VP
Name [S(S),S(C)]-N-[3,5-BIS-(TRIFLUOROMETHYL)-PHENYL]-N'-[1'-(S-METHYL-S-PHENYL-SULFONIMIDOYL-METHYL)-2'-METHYLPROPYL]-THIOUREA
Compound Number 18
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H23F6N3OS2
InChI InChI=1S/C21H23F6N3OS2/c1-13(2)18(12-28-33(3,31)17-7-5-4-6-8-17)30-19(32)29-16-10-14(20(22,23)24)9-15(11-16)21(25,26)27/h4-11,13,18H,12H2,1-3H3,(H2,29,30,32)/t18-,33?/m1/s1
InChIKey RWAIIQZEYVMUFT-FNPLBGOPSA-N
Literature Reference Author M.FRINGS,I.THOME,C.BOLM
Literature Reference Citation BEIL.J.ORG.CHEM.,8,1443(2012)
Literature Reference DOI 10.3762/bjoc.8.164
Solvent DMSO-D6
Source File Reference UWIR11306