(4S,5S)-N-3,5-Bis(trifluoromethyl)phenyl-N'-[2,2-dimethyl-4-methyl-5-N-(benzyl)methylamine-1,3-dioxolane]thiourea

SpectraBase Compound ID	2PSKMEvf3Ud
InChI	InChI=1S/C23H25F6N3O2S/c1-21(2)33-18(12-30-11-14-6-4-3-5-7-14)19(34-21)13-31-20(35)32-17-9-15(22(24,25)26)8-16(10-17)23(27,28)29/h3-10,18-19,30H,11-13H2,1-2H3,(H2,31,32,35)/t18-,19-/m0/s1
InChIKey	PFAMWSOGXJETOP-OALUTQOASA-N Google Search
Mol Weight	521.52 g/mol
Molecular Formula	C23H25F6N3O2S
Exact Mass	521.157167 g/mol

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SpectraBase Spectrum ID	EQXwCNSnTjm
Name	(4S,5S)-N-3,5-bis(Trifluoromethyl)phenyl-N'-[2,2-dimethyl-4-methyl-5-N-(benzyl)methylamine-1,3-dioxolane]thiourea
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	521.157167207 u
Formula	C23H25F6N3O2S
InChI	InChI=1S/C23H25F6N3O2S/c1-21(2)33-18(12-30-11-14-6-4-3-5-7-14)19(34-21)13-31-20(35)32-17-9-15(22(24,25)26)8-16(10-17)23(27,28)29/h3-10,18-19,30H,11-13H2,1-2H3,(H2,31,32,35)/t18-,19-/m0/s1
InChIKey	PFAMWSOGXJETOP-OALUTQOASA-N
Molecular Weight	521.522 g/mol
SMILES	C(C1=CC(C(F)(F)F)=CC(=C1)NC(NC[C@@]1(OC(C)(C)O[C@]1(CNCC1=CC=CC=C1)[H])[H])=S)(F)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR)	0.894985