4-[Alpa,.alpha.,.alpha.-trifluoro-m-tolyl]-1-piperazinethiocarboxylic acid

SpectraBase Compound ID	7C97rY1dzH2
InChI	InChI=1S/C19H20F3N5S/c1-14(17-7-2-3-8-23-17)24-25-18(28)27-11-9-26(10-12-27)16-6-4-5-15(13-16)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,25,28)/b24-14+
InChIKey	QPALIXMDFRUKGI-ZVHZXABRSA-N Google Search
Mol Weight	407.46 g/mol
Molecular Formula	C19H20F3N5S
Exact Mass	407.139151 g/mol

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SpectraBase Spectrum ID	1CLP1Twm3s
Name	4-[Alpa,.alpha.,.alpha.-trifluoro-m-tolyl]-1-piperazinethiocarboxylic acid
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	407.139151327 u
Formula	C19H20F3N5S
InChI	InChI=1S/C19H20F3N5S/c1-14(17-7-2-3-8-23-17)24-25-18(28)27-11-9-26(10-12-27)16-6-4-5-15(13-16)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,25,28)/b24-14+
InChIKey	QPALIXMDFRUKGI-ZVHZXABRSA-N
Molecular Weight	407.459 g/mol
SMILES	C1=C(C=CC=C1C(F)(F)F)N1CCN(CC1)C(N\N=C\(C1=NC=CC=C1)C)=S
Spectrum/Structure Validation Score (Vapor Phase IR)	0.857609