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

C23H27N5S — CID 133221680

IUPAC5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2C(C)C)c(C)n1Cc1cccnc1
InChIInChI=1S/C23H27N5S/c1-15(2)28-22(21(26-23(28)29)20-9-5-6-11-25-20)19-12-16(3)27(17(19)4)14-18-8-7-10-24-13-18/h5-13,15,21-22H,14H2,1-4H3,(H,26,29)
InChIKeyCYIVSBSHBOZONS-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.32
Rot. Bonds5

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

5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221680) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133221680
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2C(C)C)c(C)n1Cc1cccnc1
InChIInChI=1S/C23H27N5S/c1-15(2)28-22(21(26-23(28)29)20-9-5-6-11-25-20)19-12-16(3)27(17(19)4)14-18-8-7-10-24-13-18/h5-13,15,21-22H,14H2,1-4H3,(H,26,29)
InChIKeyCYIVSBSHBOZONS-UHFFFAOYSA-N
XLogP4.32
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.32
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

5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221338
1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222200
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
1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133178156
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
N-[2-chloro-4-[(4R,5S)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
CID 100547812
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
(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
N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100566808

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (CID 133221680) is 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2C(C)C)c(C)n1Cc1cccnc1.
What is the InChIKey of 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is CYIVSBSHBOZONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5S/c1-15(2)28-22(21(26-23(28)29)20-9-5-6-11-25-20)19-12-16(3)27(17(19)4)14-18-8-7-10-24-13-18/h5-13,15,21-22H,14H2,1-4H3,(H,26,29).
What are the key properties of 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 405.57 g/mol, XLogP of 4.32, 5 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-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).