5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C25H20BrN3OS2 — CID 133183503

IUPAC5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccccc1Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(Br)s2)cc1
InChIInChI=1S/C25H20BrN3OS2/c1-16-6-2-3-8-20(16)30-18-11-9-17(10-12-18)29-24(21-13-14-22(26)32-21)23(28-25(29)31)19-7-4-5-15-27-19/h2-15,23-24H,1H3,(H,28,31)
InChIKeyMTQXDDVEQNRGLO-UHFFFAOYSA-N
MW522.49 g/mol
LogP7.18
Rot. Bonds5

About 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183503) has the molecular formula C25H20BrN3OS2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133183503
Molecular FormulaC25H20BrN3OS2
Molecular Weight522.49 g/mol
Exact Mass521.02
IUPAC Name5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccccc1Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(Br)s2)cc1
InChIInChI=1S/C25H20BrN3OS2/c1-16-6-2-3-8-20(16)30-18-11-9-17(10-12-18)29-24(21-13-14-22(26)32-21)23(28-25(29)31)19-7-4-5-15-27-19/h2-15,23-24H,1H3,(H,28,31)
InChIKeyMTQXDDVEQNRGLO-UHFFFAOYSA-N
XLogP7.18
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596688
1-[4-(2-methylphenoxy)phenyl]-5-(3-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183500
(4R,5S)-5-(5-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596598
5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183628
N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 133207768
N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 133243665
N-[4-[(4S,5S)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100578724
5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183564
N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100559935
N-[4-[(4S,5S)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100559962
5-(5-chlorothiophen-2-yl)-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158132
1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183631

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183503) is 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccccc1Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(Br)s2)cc1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is MTQXDDVEQNRGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3OS2/c1-16-6-2-3-8-20(16)30-18-11-9-17(10-12-18)29-24(21-13-14-22(26)32-21)23(28-25(29)31)19-7-4-5-15-27-19/h2-15,23-24H,1H3,(H,28,31).
What are the key properties of 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?
5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 522.49 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).