2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide

C147H134F6N28O14S7 — CID 161447154

IUPAC2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)cc1F.[2H]C([2H])NC(=O)c1ccc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)cc1F.[2H]CNC(=O)c1ccc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)cc1F.[2H]c1cc(C(=O)NC([2H])([2H])[2H])c(F)c([2H])c1N1C(=S)N(c2ccc([N+]#[C-])c(C)c2)C(=O)C1(C)C.[2H]c1cc(C(=O)NC)c(F)c([2H])c1N1C(=S)N(c2ccc([N+]#[C-])c(C)c2)C(=O)C1(C)C.[2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)ccc1C(=O)NC([2H])([2H])[2H].[2H]c1cc([N+]#[C-])c(C)c([2H])c1N1C(=O)C(C)(C)N(c2ccc(C(=O)NC([2H])([2H])[2H])c(F)c2)C1=S
InChIInChI=1S/6C21H19FN4O2S.C21H20N4O2S/c6*1-12-10-13(7-9-17(12)23-4)25-19(28)21(2,3)26(20(25)29)14-6-8-15(16(22)11-14)18(27)24-5;1-13-12-16(10-11-17(13)22-4)24-19(27)21(2,3)25(20(24)28)15-8-6-14(7-9-15)18(26)23-5/h6*6-11H,1-3,5H3,(H,24,27);6-12H,1-3,5H3,(H,23,26)/i5D3,7D,10D;5D3,6D,11D;6D,11D;5D3;5D2;5D;5D3,6D
InChIKeyWAAVRGABDXGPGH-JAWHHGETSA-N
MW2877.46 g/mol
LogP27.59
Rot. Bonds27

About 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide

2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide (PubChem CID 161447154) has the molecular formula C147H134F6N28O14S7 and a molecular weight of 2877.46 g/mol. Its IUPAC name is 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide
PubChem CID161447154
Molecular FormulaC147H134F6N28O14S7
Molecular Weight2877.46 g/mol
Exact Mass2875.00
IUPAC Name2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)cc1F.[2H]C([2H])NC(=O)c1ccc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)cc1F.[2H]CNC(=O)c1ccc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)cc1F.[2H]c1cc(C(=O)NC([2H])([2H])[2H])c(F)c([2H])c1N1C(=S)N(c2ccc([N+]#[C-])c(C)c2)C(=O)C1(C)C.[2H]c1cc(C(=O)NC)c(F)c([2H])c1N1C(=S)N(c2ccc([N+]#[C-])c(C)c2)C(=O)C1(C)C.[2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)ccc1C(=O)NC([2H])([2H])[2H].[2H]c1cc([N+]#[C-])c(C)c([2H])c1N1C(=O)C(C)(C)N(c2ccc(C(=O)NC([2H])([2H])[2H])c(F)c2)C1=S
InChIInChI=1S/6C21H19FN4O2S.C21H20N4O2S/c6*1-12-10-13(7-9-17(12)23-4)25-19(28)21(2,3)26(20(25)29)14-6-8-15(16(22)11-14)18(27)24-5;1-13-12-16(10-11-17(13)22-4)24-19(27)21(2,3)25(20(24)28)15-8-6-14(7-9-15)18(26)23-5/h6*6-11H,1-3,5H3,(H,24,27);6-12H,1-3,5H3,(H,23,26)/i5D3,7D,10D;5D3,6D,11D;6D,11D;5D3;5D2;5D;5D3,6D
InChIKeyWAAVRGABDXGPGH-JAWHHGETSA-N
XLogP27.59
TPSA399.07 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002877.46
LogP ≤ 527.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide?
The IUPAC name of 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide (CID 161447154) is 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide?
The canonical SMILES for 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)cc1F.[2H]C([2H])NC(=O)c1ccc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)cc1F.[2H]CNC(=O)c1ccc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)cc1F.[2H]c1cc(C(=O)NC([2H])([2H])[2H])c(F)c([2H])c1N1C(=S)N(c2ccc([N+]#[C-])c(C)c2)C(=O)C1(C)C.[2H]c1cc(C(=O)NC)c(F)c([2H])c1N1C(=S)N(c2ccc([N+]#[C-])c(C)c2)C(=O)C1(C)C.[2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)ccc1C(=O)NC([2H])([2H])[2H].[2H]c1cc([N+]#[C-])c(C)c([2H])c1N1C(=O)C(C)(C)N(c2ccc(C(=O)NC([2H])([2H])[2H])c(F)c2)C1=S.
What is the InChIKey of 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide?
The InChIKey is WAAVRGABDXGPGH-JAWHHGETSA-N. The full InChI is InChI=1S/6C21H19FN4O2S.C21H20N4O2S/c6*1-12-10-13(7-9-17(12)23-4)25-19(28)21(2,3)26(20(25)29)14-6-8-15(16(22)11-14)18(27)24-5;1-13-12-16(10-11-17(13)22-4)24-19(27)21(2,3)25(20(24)28)15-8-6-14(7-9-15)18(26)23-5/h6*6-11H,1-3,5H3,(H,24,27);6-12H,1-3,5H3,(H,23,26)/i5D3,7D,10D;5D3,6D,11D;6D,11D;5D3;5D2;5D;5D3,6D.
What are the key properties of 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide?
2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide has a molecular weight of 2877.46 g/mol, XLogP of 27.59, 27 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 161447154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).