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2-Acetylpyridine 4-[4-isopropylphenyl]-3-thiosemicarbazone

View entire compound with spectra: 1 NMR, and 1 FTIR

2-Acetylpyridine 4-[4-isopropylphenyl]-3-thiosemicarbazone
SpectraBase Compound ID 3P8LlzV322G
InChI InChI=1S/C17H20N4S/c1-12(2)14-7-9-15(10-8-14)19-17(22)21-20-13(3)16-6-4-5-11-18-16/h4-12H,1-3H3,(H2,19,21,22)/b20-13+
InChIKey JTOHTEGTNRGXDD-DEDYPNTBSA-N
Mol Weight 312.44 g/mol
Molecular Formula C17H20N4S
Exact Mass 312.140868 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AAoL4wltO8Y
Name 2-Acetylpyridine 4-[4-isopropylphenyl]-3-thiosemicarbazone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 312.140867834 u
Formula C17H20N4S
InChI InChI=1S/C17H20N4S/c1-12(2)14-7-9-15(10-8-14)19-17(22)21-20-13(3)16-6-4-5-11-18-16/h4-12H,1-3H3,(H2,19,21,22)/b20-13+
InChIKey JTOHTEGTNRGXDD-DEDYPNTBSA-N
Molecular Weight 312.435 g/mol
SMILES C(=S)(NC1=CC=C(C=C1)C(C)C)N\N=C/(C)C1=NC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.827835