2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide

C86H80N16O8S4 — CID 157069307

About 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide

2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide (PubChem CID 157069307) has the molecular formula C86H80N16O8S4 and a molecular weight of 1604.02 g/mol. Its IUPAC name is 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide.

Molecular Properties

• Compound Name: 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide
• PubChem CID: 157069307
• Molecular Formula: C86H80N16O8S4
• Molecular Weight: 1604.02 g/mol
• Exact Mass: 1602.59
• IUPAC Name: 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide
• SMILES: [2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)ccc1C(=O)NC.[2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)ccc1C(=O)NC([2H])([2H])[2H].[2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C23CCC3)ccc1C(=O)NC.[2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C23CCC3)ccc1C(=O)NC([2H])([2H])[2H]
• InChI: InChI=1S/2C22H20N4O2S.2C21H20N4O2S/c2*1-14-13-17(9-10-18(14)23-2)25-20(28)22(11-4-12-22)26(21(25)29)16-7-5-15(6-8-16)19(27)24-3;2*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/h2*5-10,13H,4,11-12H2,1,3H3,(H,24,27);2*6-12H,1-3,5H3,(H,23,26)/i3D3,5D;5D;5D3,6D;6D
• InChIKey: ACFWLRXRPTYDME-ZFYREJOESA-N
• XLogP: 15.58
• TPSA: 228.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.02
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-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-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide (CID 157069307) is 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-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-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-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-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide is [2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)ccc1C(=O)NC.[2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C2(C)C)ccc1C(=O)NC([2H])([2H])[2H].[2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C23CCC3)ccc1C(=O)NC.[2H]c1cc(N2C(=S)N(c3ccc([N+]#[C-])c(C)c3)C(=O)C23CCC3)ccc1C(=O)NC([2H])([2H])[2H].

What is the InChIKey of 2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide?

The InChIKey is ACFWLRXRPTYDME-ZFYREJOESA-N. The full InChI is InChI=1S/2C22H20N4O2S.2C21H20N4O2S/c2*1-14-13-17(9-10-18(14)23-2)25-20(28)22(11-4-12-22)26(21(25)29)16-7-5-15(6-8-16)19(27)24-3;2*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/h2*5-10,13H,4,11-12H2,1,3H3,(H,24,27);2*6-12H,1-3,5H3,(H,23,26)/i3D3,5D;5D;5D3,6D;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-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide?

2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide has a molecular weight of 1604.02 g/mol, XLogP of 15.58, 14 rotatable bonds, 4 hydrogen bond donors, and 12 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-methylbenzamide;2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 157069307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).