4-[4-Chlorophenyl]-1-piperazinethiocarboxylic acid, 2-[1-[2-pyridyl]et

SpectraBase Compound ID	7NquzvI9Tsp
InChI	InChI=1S/C18H20ClN5S/c1-14(17-4-2-3-9-20-17)21-22-18(25)24-12-10-23(11-13-24)16-7-5-15(19)6-8-16/h2-9H,10-13H2,1H3,(H,22,25)/b21-14+
InChIKey	VXFXOMIPECTEAW-KGENOOAVSA-N Google Search
Mol Weight	373.91 g/mol
Molecular Formula	C18H20ClN5S
Exact Mass	373.112795 g/mol

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SpectraBase Spectrum ID	JKkcu7XAb9M
Name	4-[4-Chlorophenyl]-1-piperazinethiocarboxylic acid, 2-[1-[2-pyridyl]et
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	373.112794538 u
Formula	C18H20ClN5S
InChI	InChI=1S/C18H20ClN5S/c1-14(17-4-2-3-9-20-17)21-22-18(25)24-12-10-23(11-13-24)16-7-5-15(19)6-8-16/h2-9H,10-13H2,1H3,(H,22,25)/b21-14+
InChIKey	VXFXOMIPECTEAW-KGENOOAVSA-N
Molecular Weight	373.906 g/mol
SMILES	C1N(CCN(C1)C1=CC=C(C=C1)Cl)C(N\N=C/(C)C1=CC=CC=N1)=S
Spectrum/Structure Validation Score (Vapor Phase IR)	0.896926