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

C23H30F3N7O2S — CID 11555491

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

1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 11555491) has the molecular formula C23H30F3N7O2S and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]-3-[2-(dimethylamino)ethyl]urea
• PubChem CID: 11555491
• Molecular Formula: C23H30F3N7O2S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.21
• IUPAC Name: 1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]-3-[2-(dimethylamino)ethyl]urea
• SMILES: CN(C)CCNC(=O)NN1CCC(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1
• InChI: InChI=1S/C23H30F3N7O2S/c1-22(2)19(34)32(17-6-5-15(14-27)18(13-17)23(24,25)26)21(36)33(22)16-7-10-31(11-8-16)29-20(35)28-9-12-30(3)4/h5-6,13,16H,7-12H2,1-4H3,(H2,28,29,35)
• InChIKey: BLGYVWRIDQIJED-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 94.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]-3-[2-(dimethylamino)ethyl]urea (CID 11555491) is 1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]-3-[2-(dimethylamino)ethyl]urea.

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

The canonical SMILES for 1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]-3-[2-(dimethylamino)ethyl]urea is CN(C)CCNC(=O)NN1CCC(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1.

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

The InChIKey is BLGYVWRIDQIJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N7O2S/c1-22(2)19(34)32(17-6-5-15(14-27)18(13-17)23(24,25)26)21(36)33(22)16-7-10-31(11-8-16)29-20(35)28-9-12-30(3)4/h5-6,13,16H,7-12H2,1-4H3,(H2,28,29,35).

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

1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 525.60 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 11555491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).