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N-(1-{4-[chloro(difluoro)methoxy]phenyl}-2,5-dioxo-3-pyrrolidinyl)-N'-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]thiourea

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

N-(1-{4-[chloro(difluoro)methoxy]phenyl}-2,5-dioxo-3-pyrrolidinyl)-N'-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]thiourea
SpectraBase Compound ID OvR26FtxbJ
InChI InChI=1S/C27H23ClF3N3O4S/c1-37-21-10-2-17(3-11-21)14-15-33(26(39)32-19-6-4-18(29)5-7-19)23-16-24(35)34(25(23)36)20-8-12-22(13-9-20)38-27(28,30)31/h2-13,23H,14-16H2,1H3,(H,32,39)
InChIKey HZHFOKITTCUHGU-UHFFFAOYSA-N
Mol Weight 578.01 g/mol
Molecular Formula C27H23ClF3N3O4S
Exact Mass 577.10499 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KDW18uAzseI
Name 1-[1-[4-(Chloro-difluoro-methoxy)-phenyl]-2,5-dioxo-pyrrolidin-3-yl]-3-(4-fluoro-phenyl)-1-[2-(4-methoxy-phenyl)-ethyl]-thiourea
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 577.104989592 u
Formula C27H23ClF3N3O4S
InChI InChI=1S/C27H23ClF3N3O4S/c1-37-21-10-2-17(3-11-21)14-15-33(26(39)32-19-6-4-18(29)5-7-19)23-16-24(35)34(25(23)36)20-8-12-22(13-9-20)38-27(28,30)31/h2-13,23H,14-16H2,1H3,(H,32,39)
InChIKey HZHFOKITTCUHGU-UHFFFAOYSA-N
Molecular Weight 578.006 g/mol
SMILES COC1=CC=C(CCN(C(NC2=CC=C(C=C2)F)=S)C2C(N(C(C2)=O)C=2C=CC(OC(Cl)(F)F)=CC2)=O)C=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.836132