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1-[4-(hexyloxy)phenyl]-2,5-dioxo-3-pyrrolidinyl N'-(4-chlorophenyl)-N-(4-methoxybenzyl)imidothiocarbamate

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1-[4-(hexyloxy)phenyl]-2,5-dioxo-3-pyrrolidinyl N'-(4-chlorophenyl)-N-(4-methoxybenzyl)imidothiocarbamate
SpectraBase Compound ID 7NZsG3Bxadm
InChI InChI=1S/C31H34ClN3O4S/c1-3-4-5-6-19-39-27-17-13-25(14-18-27)35-29(36)20-28(30(35)37)40-31(34-24-11-9-23(32)10-12-24)33-21-22-7-15-26(38-2)16-8-22/h7-18,28H,3-6,19-21H2,1-2H3,(H,33,34)
InChIKey LQWIVPLNKZUPEO-UHFFFAOYSA-N
Mol Weight 580.1 g/mol
Molecular Formula C31H34ClN3O4S
Exact Mass 579.195855 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2FGf1mNFo81
Name 1-[4-(Hexyloxy)phenyl]-2,5-dioxo-3-pyrrolidinyl N'-(4-chlorophenyl)-N-(4-methoxybenzyl)imidothiocarbamate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 579.195855457 u
Formula C31H34ClN3O4S
InChI InChI=1S/C31H34ClN3O4S/c1-3-4-5-6-19-39-27-17-13-25(14-18-27)35-29(36)20-28(30(35)37)40-31(34-24-11-9-23(32)10-12-24)33-21-22-7-15-26(38-2)16-8-22/h7-18,28H,3-6,19-21H2,1-2H3,(H,33,34)
InChIKey LQWIVPLNKZUPEO-UHFFFAOYSA-N
Molecular Weight 580.143 g/mol
SMILES N(\C(SC1C(N(C(C1)=O)C=1C=CC(=CC1)OCCCCCC)=O)=N/C1=CC=C(C=C1)Cl)CC=1C=CC(=CC1)OC