2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate

C23H23F3N6O3S — CID 11613306

About 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate

2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate (PubChem CID 11613306) has the molecular formula C23H23F3N6O3S and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate
• PubChem CID: 11613306
• Molecular Formula: C23H23F3N6O3S
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.15
• IUPAC Name: 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate
• SMILES: CN(C)CCOC(=O)Nc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cn1
• InChI: InChI=1S/C23H23F3N6O3S/c1-22(2)19(33)31(15-6-5-14(12-27)17(11-15)23(24,25)26)21(36)32(22)16-7-8-18(28-13-16)29-20(34)35-10-9-30(3)4/h5-8,11,13H,9-10H2,1-4H3,(H,28,29,34)
• InChIKey: LEKIJTMBWQPFJD-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate?

The IUPAC name of 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate (CID 11613306) is 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate?

The canonical SMILES for 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate is CN(C)CCOC(=O)Nc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cn1.

What is the InChIKey of 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate?

The InChIKey is LEKIJTMBWQPFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3S/c1-22(2)19(33)31(15-6-5-14(12-27)17(11-15)23(24,25)26)21(36)32(22)16-7-8-18(28-13-16)29-20(34)35-10-9-30(3)4/h5-8,11,13H,9-10H2,1-4H3,(H,28,29,34).

What are the key properties of 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate?

2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate has a molecular weight of 520.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl N-[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 11613306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).