5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione

C21H23N5S — CID 133221338

IUPAC5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2C)c(C)n1Cc1cccnc1
InChIInChI=1S/C21H23N5S/c1-14-11-17(15(2)26(14)13-16-7-6-9-22-12-16)20-19(24-21(27)25(20)3)18-8-4-5-10-23-18/h4-12,19-20H,13H2,1-3H3,(H,24,27)
InChIKeyCXKDLIMLVUYCOE-UHFFFAOYSA-N
MW377.52 g/mol
LogP3.55
Rot. Bonds4

About 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221338) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133221338
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2C)c(C)n1Cc1cccnc1
InChIInChI=1S/C21H23N5S/c1-14-11-17(15(2)26(14)13-16-7-6-9-22-12-16)20-19(24-21(27)25(20)3)18-8-4-5-10-23-18/h4-12,19-20H,13H2,1-3H3,(H,24,27)
InChIKeyCXKDLIMLVUYCOE-UHFFFAOYSA-N
XLogP3.55
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.55
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

1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222200
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221680
1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222704
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182181
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222877
5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione
CID 133181407
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223049
1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133178156
3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100680451
5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione
CID 133181410
3-[(4R,5S)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 100672522
(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100516883

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133221338) is 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2C)c(C)n1Cc1cccnc1.
What is the InChIKey of 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is CXKDLIMLVUYCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-14-11-17(15(2)26(14)13-16-7-6-9-22-12-16)20-19(24-21(27)25(20)3)18-8-4-5-10-23-18/h4-12,19-20H,13H2,1-3H3,(H,24,27).
What are the key properties of 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione?
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 377.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).