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1,3-Dithioxanthen-9-ylurea

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

1,3-Dithioxanthen-9-ylurea
SpectraBase Compound ID 4MCIOlJ6RiT
InChI InChI=1S/C27H20N2OS2/c30-27(28-25-17-9-1-5-13-21(17)31-22-14-6-2-10-18(22)25)29-26-19-11-3-7-15-23(19)32-24-16-8-4-12-20(24)26/h1-16,25-26H,(H2,28,29,30)
InChIKey ZREAYIFMYUXPBT-UHFFFAOYSA-N
Mol Weight 452.59 g/mol
Molecular Formula C27H20N2OS2
Exact Mass 452.101706 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID DqxalJEbs1b
Name 1,3-Dithioxanthen-9-ylurea
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.101705619 u
Formula C27H20N2OS2
InChI InChI=1S/C27H20N2OS2/c30-27(28-25-17-9-1-5-13-21(17)31-22-14-6-2-10-18(22)25)29-26-19-11-3-7-15-23(19)32-24-16-8-4-12-20(24)26/h1-16,25-26H,(H2,28,29,30)
InChIKey ZREAYIFMYUXPBT-UHFFFAOYSA-N
Molecular Weight 452.590 g/mol
SMILES N(C1C=2C=CC=CC2SC2=C1C=CC=C2)C(=O)NC1C=2C=CC=CC2SC2=C1C=CC=C2
Spectrum/Structure Validation Score (Raman) 0.864043