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

C19H14F4N4OS — CID 51002510

IUPAC4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3F)C(=O)C2(C)C)cn1
InChIInChI=1S/C19H14F4N4OS/c1-10-4-6-12(9-25-10)27-17(29)26(16(28)18(27,2)3)13-7-5-11(8-24)14(15(13)20)19(21,22)23/h4-7,9H,1-3H3
InChIKeyFPFXEICJNXAOLT-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.34
Rot. Bonds2

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

4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (PubChem CID 51002510) has the molecular formula C19H14F4N4OS and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
PubChem CID51002510
Molecular FormulaC19H14F4N4OS
Molecular Weight422.41 g/mol
Exact Mass422.08
IUPAC Name4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3F)C(=O)C2(C)C)cn1
InChIInChI=1S/C19H14F4N4OS/c1-10-4-6-12(9-25-10)27-17(29)26(16(28)18(27,2)3)13-7-5-11(8-24)14(15(13)20)19(21,22)23/h4-7,9H,1-3H3
InChIKeyFPFXEICJNXAOLT-UHFFFAOYSA-N
XLogP4.34
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.34
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-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-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-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (CID 51002510) is 4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3F)C(=O)C2(C)C)cn1.
What is the InChIKey of 4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The InChIKey is FPFXEICJNXAOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4OS/c1-10-4-6-12(9-25-10)27-17(29)26(16(28)18(27,2)3)13-7-5-11(8-24)14(15(13)20)19(21,22)23/h4-7,9H,1-3H3.
What are the key properties of 4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile has a molecular weight of 422.41 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51002510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).