benzoic acid, 4-[[[hexahydro-4-[2-(4-pyridinyl)ethyl]-1H-1,4-diazepin-1-yl]carbonothioyl]amino]-, methyl ester

SpectraBase Compound ID	3ZAVFMJGcS7
InChI	InChI=1S/C21H26N4O2S/c1-27-20(26)18-3-5-19(6-4-18)23-21(28)25-13-2-12-24(15-16-25)14-9-17-7-10-22-11-8-17/h3-8,10-11H,2,9,12-16H2,1H3,(H,23,28)
InChIKey	JZZFIHKHAQVUAX-UHFFFAOYSA-N Google Search
Mol Weight	398.53 g/mol
Molecular Formula	C21H26N4O2S
Exact Mass	398.177647 g/mol

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SpectraBase Spectrum ID	HKneerBEvRq
Name	benzoic acid, 4-[[[hexahydro-4-[2-(4-pyridinyl)ethyl]-1H-1,4-diazepin-1-yl]carbonothioyl]amino]-, methyl ester
Author	A.V.Yarkov, IPAC, Russia
Copyright	Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI	InChI=1S/C21H26N4O2S/c1-27-20(26)18-3-5-19(6-4-18)23-21(28)25-13-2-12-24(15-16-25)14-9-17-7-10-22-11-8-17/h3-8,10-11H,2,9,12-16H2,1H3,(H,23,28)
InChIKey	JZZFIHKHAQVUAX-UHFFFAOYSA-N
NMR Offset	15.5012
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_SBI_11628_11113
Owner	Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State	soluted
Solvent	DMSO-d6
Source File Reference	VendorID: F41050; Labnumber: NNA-V-24895
Temperature	315 °C