1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione

C27H23F3N4S — CID 133158235

IUPAC1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione
SMILESCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C27H23F3N4S/c1-17-11-12-21(15-18(17)2)34-25(24(32-26(34)35)22-9-3-4-13-31-22)23-10-6-14-33(23)20-8-5-7-19(16-20)27(28,29)30/h3-16,24-25H,1-2H3,(H,32,35)
InChIKeyFBAUJNUIMUAPFI-UHFFFAOYSA-N
MW492.57 g/mol
LogP6.69
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione

1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione (PubChem CID 133158235) has the molecular formula C27H23F3N4S and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione
PubChem CID133158235
Molecular FormulaC27H23F3N4S
Molecular Weight492.57 g/mol
Exact Mass492.16
IUPAC Name1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione
SMILESCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C27H23F3N4S/c1-17-11-12-21(15-18(17)2)34-25(24(32-26(34)35)22-9-3-4-13-31-22)23-10-6-14-33(23)20-8-5-7-19(16-20)27(28,29)30/h3-16,24-25H,1-2H3,(H,32,35)
InChIKeyFBAUJNUIMUAPFI-UHFFFAOYSA-N
XLogP6.69
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione
CID 133182264
5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158078
5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224216
1-(3,4-dimethylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158241
N-[2-methoxy-4-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]methanesulfonamide
CID 100630532
5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158252
(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508483
2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]phenyl]acetamide
CID 100582405
1-(2-fluorophenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione
CID 133182432
1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182604
1-(3,4-dimethylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158232
1-(3,4-dimethylphenyl)-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158135

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione (CID 133158235) is 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione is Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione?
The InChIKey is FBAUJNUIMUAPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4S/c1-17-11-12-21(15-18(17)2)34-25(24(32-26(34)35)22-9-3-4-13-31-22)23-10-6-14-33(23)20-8-5-7-19(16-20)27(28,29)30/h3-16,24-25H,1-2H3,(H,32,35).
What are the key properties of 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione?
1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione has a molecular weight of 492.57 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-pyridin-2-yl-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 133158235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).