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1-[3,5-bis-(Trifluoromethyl)-phenyl]-3-(diphenylphosphorothioyl)-thiourea

View entire compound with spectra: 3 NMR

1-[3,5-bis-(Trifluoromethyl)-phenyl]-3-(diphenylphosphorothioyl)-thiourea
SpectraBase Compound ID 2uDO3C4uSkw
InChI InChI=1S/C21H15F6N2PS2/c22-20(23,24)14-11-15(21(25,26)27)13-16(12-14)28-19(31)29-30(32,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,(H2,28,29,31,32)
InChIKey BKQMNQXUBPLCIV-UHFFFAOYSA-N
Mol Weight 504.45 g/mol
Molecular Formula C21H15F6N2PS2
Exact Mass 504.031847 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L1wdOdbaECu
Name 1-[3,5-bis-(Trifluoromethyl)-phenyl]-3-(diphenylphosphorothioyl)-thiourea
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 504.031846815 u
Formula C21H15F6N2PS2
InChI InChI=1S/C21H15F6N2PS2/c22-20(23,24)14-11-15(21(25,26)27)13-16(12-14)28-19(31)29-30(32,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,(H2,28,29,31,32)
InChIKey BKQMNQXUBPLCIV-UHFFFAOYSA-N
Molecular Weight 504.449 g/mol
SMILES C(F)(C=1C=C(NC(=S)NP(=S)(C2=CC=CC=C2)C2=CC=CC=C2)C=C(C1)C(F)(F)F)(F)F