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1,1-BIS(2-CYANOETHYL)-2-THIO-3-(alpha,alpha,alpha-TRIFLUORO-m-TOLYL)UREA

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1,1-BIS(2-CYANOETHYL)-2-THIO-3-(alpha,alpha,alpha-TRIFLUORO-m-TOLYL)UREA
SpectraBase Compound ID 7hifPYSO97p
InChI InChI=1S/C14H13F3N4S/c15-14(16,17)11-4-1-5-12(10-11)20-13(22)21(8-2-6-18)9-3-7-19/h1,4-5,10H,2-3,8-9H2,(H,20,22)
InChIKey GEZPVZGWFVBCMQ-UHFFFAOYSA-N
Mol Weight 326.34 g/mol
Molecular Formula C14H13F3N4S
Exact Mass 326.081302 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4nFhXMOh8Cm
Name 1,1-bis(2-Cyanoethyl)-2-thio-3-(alpha, alpha, alpha-trifluoro-m-tolyl)urea
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.081302098 u
Formula C14H13F3N4S
InChI InChI=1S/C14H13F3N4S/c15-14(16,17)11-4-1-5-12(10-11)20-13(22)21(8-2-6-18)9-3-7-19/h1,4-5,10H,2-3,8-9H2,(H,20,22)
InChIKey GEZPVZGWFVBCMQ-UHFFFAOYSA-N
Molecular Weight 326.341 g/mol
SMILES N(C1=CC=CC(=C1)C(F)(F)F)C(N(CCC#N)CCC#N)=S