1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

C27H31FN4O2S — CID 158549831

About 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide (PubChem CID 158549831) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
• PubChem CID: 158549831
• Molecular Formula: C27H31FN4O2S
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.22
• IUPAC Name: 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
• SMILES: CC1(C)CCCCC1.[C-]#[N+]c1ccc(N2C(=O)CN(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C19H15FN4O2S.C8H16/c1-11-8-13(5-7-16(11)21-2)24-17(25)10-23(19(24)27)12-4-6-14(15(20)9-12)18(26)22-3;1-8(2)6-4-3-5-7-8/h4-9H,10H2,1,3H3,(H,22,26);3-7H2,1-2H3
• InChIKey: HPOPVQSMHWQTDF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 57.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?

The IUPAC name of 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide (CID 158549831) is 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide.

What is the SMILES notation for 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?

The canonical SMILES for 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide is CC1(C)CCCCC1.[C-]#[N+]c1ccc(N2C(=O)CN(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.

What is the InChIKey of 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?

The InChIKey is HPOPVQSMHWQTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S.C8H16/c1-11-8-13(5-7-16(11)21-2)24-17(25)10-23(19(24)27)12-4-6-14(15(20)9-12)18(26)22-3;1-8(2)6-4-3-5-7-8/h4-9H,10H2,1,3H3,(H,22,26);3-7H2,1-2H3.

What are the key properties of 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide?

1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide has a molecular weight of 494.64 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 158549831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).