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1-[3,5-Bis(trifluoromethyl)phenyl-3-[(1R,2R)-2-morpholinocyclohexyl]thiourea
SpectraBase Compound ID ajKIBXZeFC
InChI InChI=1S/C19H23F6N3OS/c20-18(21,22)12-9-13(19(23,24)25)11-14(10-12)26-17(30)27-15-3-1-2-4-16(15)28-5-7-29-8-6-28/h9-11,15-16H,1-8H2,(H2,26,27,30)/t15-,16-/m1/s1
InChIKey RKJZENOPFIKSGN-HZPDHXFCSA-N
Mol Weight 455.46 g/mol
Molecular Formula C19H23F6N3OS
Exact Mass 455.146603 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1gFwBf9j3UU
Name 1-[3,5-bis(Trifluoromethyl)phenyl-3-[(1R,2R)-2-morpholinocyclohexyl]thiourea
Comments Computed using HOSE algorithm
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Exact Mass 455.146602524 u
Formula C19H23F6N3OS
InChI InChI=1S/C19H23F6N3OS/c20-18(21,22)12-9-13(19(23,24)25)11-14(10-12)26-17(30)27-15-3-1-2-4-16(15)28-5-7-29-8-6-28/h9-11,15-16H,1-8H2,(H2,26,27,30)/t15-,16-/m1/s1
InChIKey RKJZENOPFIKSGN-HZPDHXFCSA-N
Molecular Weight 455.463 g/mol
SMILES C(C1=CC(C(F)(F)F)=CC(=C1)NC(N[C@]1([C@](N2CCOCC2)(CCCC1)[H])[H])=S)(F)(F)F