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N'-[6-[(Z)-[chloranyl(dimethylamino)methylidene]amino]-4-(4-chlorophenyl)-3,5-dicyano-4H-thiopyran-2-yl]-N,N-dimethyl-carbamimidoyl chloride

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

N'-[6-[(Z)-[chloranyl(dimethylamino)methylidene]amino]-4-(4-chlorophenyl)-3,5-dicyano-4H-thiopyran-2-yl]-N,N-dimethyl-carbamimidoyl chloride
SpectraBase Compound ID DvMl19yF2Qq
InChI InChI=1S/C19H17Cl3N6S/c1-27(2)18(21)25-16-13(9-23)15(11-5-7-12(20)8-6-11)14(10-24)17(29-16)26-19(22)28(3)4/h5-8,15H,1-4H3/b25-18+,26-19+
InChIKey KMUFREVGSGGQCZ-XUWUHCBVSA-N
Mol Weight 467.81 g/mol
Molecular Formula C19H17Cl3N6S
Exact Mass 466.030099 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3JmqIPWS7FU
Name N'-[6-[(Z)-[Chloranyl(dimethylamino)methylidene]amino]-4-(4-chlorophenyl)-3,5-dicyano-4H-thiopyran-2-yl]-N,N-dimethyl-carbamimidoyl chloride
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 466.030098845 u
Formula C19H17Cl3N6S
InChI InChI=1S/C19H17Cl3N6S/c1-27(2)18(21)25-16-13(9-23)15(11-5-7-12(20)8-6-11)14(10-24)17(29-16)26-19(22)28(3)4/h5-8,15H,1-4H3/b25-18+,26-19+
InChIKey KMUFREVGSGGQCZ-XUWUHCBVSA-N
Molecular Weight 467.806 g/mol
SMILES C1(=C(C(C=2C=CC(=CC2)Cl)C(=C(S1)\N=C\(N(C)C)Cl)C#N)C#N)\N=C\(N(C)C)Cl