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[4-Amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-benzhydryl-1-piperazinecarbodithioate

View entire compound with spectra: 2 NMR

[4-Amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-benzhydryl-1-piperazinecarbodithioate
SpectraBase Compound ID C8xFhmyiwhS
InChI InChI=1S/C28H28FN7S2/c29-22-11-13-23(14-12-22)31-27-33-24(32-26(30)34-27)19-38-28(37)36-17-15-35(16-18-36)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H3,30,31,32,33,34)
InChIKey QARMQFGNORHAHV-UHFFFAOYSA-N
Mol Weight 545.7 g/mol
Molecular Formula C28H28FN7S2
Exact Mass 545.183164 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J8CzMWyKOEg
Name [4-Amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-benzhydryl-1-piperazinecarbodithioate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 545.183164441 u
Formula C28H28FN7S2
InChI InChI=1S/C28H28FN7S2/c29-22-11-13-23(14-12-22)31-27-33-24(32-26(30)34-27)19-38-28(37)36-17-15-35(16-18-36)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H3,30,31,32,33,34)
InChIKey QARMQFGNORHAHV-UHFFFAOYSA-N
Molecular Weight 545.699 g/mol
SMILES NC=1N=C(N=C(N1)CSC(N1CCN(CC1)C(C=1C=CC=CC1)C1=CC=CC=C1)=S)NC=1C=CC(=CC1)F