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N-Octadecyl-N'-6-[N-aziridyl]hexylthiourea

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

N-Octadecyl-N'-6-[N-aziridyl]hexylthiourea
SpectraBase Compound ID LSYkTIozrr6
InChI InChI=1S/C27H55N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-27(31)29-23-20-17-18-21-24-30-25-26-30/h2-26H2,1H3,(H2,28,29,31)
InChIKey XYAHRRIKLYKVPF-UHFFFAOYSA-N
Mol Weight 453.8 g/mol
Molecular Formula C27H55N3S
Exact Mass 453.41167 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1ztSUX0BB2h
Name N-Octadecyl-N'-6-[N-aziridyl]hexylthiourea
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 453.411669957 u
Formula C27H55N3S
InChI InChI=1S/C27H55N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-27(31)29-23-20-17-18-21-24-30-25-26-30/h2-26H2,1H3,(H2,28,29,31)
InChIKey XYAHRRIKLYKVPF-UHFFFAOYSA-N
Molecular Weight 453.818 g/mol
SMILES CCCCCCCCCCCCCCCCCCNC(NCCCCCCN1CC1)=S
Spectrum/Structure Validation Score (Vapor Phase IR) 0.894569