4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H14F3N3OS — CID 46889872

IUPAC4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2C)cc1
InChIInChI=1S/C19H14F3N3OS/c1-11-3-6-14(7-4-11)24-12(2)17(26)25(18(24)27)15-8-5-13(10-23)16(9-15)19(20,21)22/h3-9,12H,1-2H3
InChIKeyPMASOZJHVUSLNM-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.41
Rot. Bonds2

About 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 46889872) has the molecular formula C19H14F3N3OS and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID46889872
Molecular FormulaC19H14F3N3OS
Molecular Weight389.40 g/mol
Exact Mass389.08
IUPAC Name4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2C)cc1
InChIInChI=1S/C19H14F3N3OS/c1-11-3-6-14(7-4-11)24-12(2)17(26)25(18(24)27)15-8-5-13(10-23)16(9-15)19(20,21)22/h3-9,12H,1-2H3
InChIKeyPMASOZJHVUSLNM-UHFFFAOYSA-N
XLogP4.41
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methyl-3-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162545166
dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontaynenitrile;4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 160774965
4-[4-ethyl-2-methylidene-3-(4-methylphenyl)-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139310755
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate
CID 88961653
4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
CID 89041770
4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 162554378
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
2-(trifluoromethyl)-4-(3,3,5-trimethyl-2-oxoindol-1-yl)benzonitrile
CID 156558710
4-[(6R,9S,10S)-9-hydroxy-10-methyl-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 148910452
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 46889872) is 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2C)cc1.
What is the InChIKey of 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PMASOZJHVUSLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3OS/c1-11-3-6-14(7-4-11)24-12(2)17(26)25(18(24)27)15-8-5-13(10-23)16(9-15)19(20,21)22/h3-9,12H,1-2H3.
What are the key properties of 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 389.40 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 46889872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).