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S-[1-Phenyl-1-(3-morpholinylureido)-2,2,2-trifluoroethyl]-o-methyl(phenyl)isothiourethane

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S-[1-Phenyl-1-(3-morpholinylureido)-2,2,2-trifluoroethyl]-o-methyl(phenyl)isothiourethane
SpectraBase Compound ID EFDvR9Nxm8X
InChI InChI=1S/C21H22F3N3O3S/c1-29-19(25-17-10-6-3-7-11-17)31-20(21(22,23)24,16-8-4-2-5-9-16)26-18(28)27-12-14-30-15-13-27/h2-11H,12-15H2,1H3,(H,26,28)/b25-19+
InChIKey ODNOPMWDHNBOPM-NCELDCMTSA-N
Mol Weight 453.48 g/mol
Molecular Formula C21H22F3N3O3S
Exact Mass 453.133397 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DFCVAfUWru
Name S-[1-Phenyl-1-(3-morpholinylureido)-2,2,2-trifluoroethyl]-o-methyl(phenyl)isothiourethane
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 453.133397240 u
Formula C21H22F3N3O3S
InChI InChI=1S/C21H22F3N3O3S/c1-29-19(25-17-10-6-3-7-11-17)31-20(21(22,23)24,16-8-4-2-5-9-16)26-18(28)27-12-14-30-15-13-27/h2-11H,12-15H2,1H3,(H,26,28)/b25-19+
InChIKey ODNOPMWDHNBOPM-NCELDCMTSA-N
Molecular Weight 453.480 g/mol
SMILES N(C(C(F)(F)F)(S\C(=N\c1ccccc1)OC)c1ccccc1)C(=O)N1CCOCC1