4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C20H14F6N4OS — CID 51030937

IUPAC4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H14F6N4OS/c1-18(2)16(31)30(13-5-4-12(8-27)14(7-13)19(21,22)23)17(32)29(18)10-11-3-6-15(28-9-11)20(24,25)26/h3-7,9H,10H2,1-2H3
InChIKeyINVPXFWIDNEOIS-UHFFFAOYSA-N
MW472.41 g/mol
LogP4.90
Rot. Bonds3

About 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 51030937) has the molecular formula C20H14F6N4OS and a molecular weight of 472.41 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID51030937
Molecular FormulaC20H14F6N4OS
Molecular Weight472.41 g/mol
Exact Mass472.08
IUPAC Name4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C20H14F6N4OS/c1-18(2)16(31)30(13-5-4-12(8-27)14(7-13)19(21,22)23)17(32)29(18)10-11-3-6-15(28-9-11)20(24,25)26/h3-7,9H,10H2,1-2H3
InChIKeyINVPXFWIDNEOIS-UHFFFAOYSA-N
XLogP4.90
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 51030937) is 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is INVPXFWIDNEOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4OS/c1-18(2)16(31)30(13-5-4-12(8-27)14(7-13)19(21,22)23)17(32)29(18)10-11-3-6-15(28-9-11)20(24,25)26/h3-7,9H,10H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 472.41 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51030937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).