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

C24H29N5S — CID 133222200

IUPAC1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(Cc2cccnc2)c1C
InChIInChI=1S/C24H29N5S/c1-4-5-13-28-23(22(27-24(28)30)21-10-6-7-12-26-21)20-14-17(2)29(18(20)3)16-19-9-8-11-25-15-19/h6-12,14-15,22-23H,4-5,13,16H2,1-3H3,(H,27,30)
InChIKeyFJTCCVVLMSPUBX-UHFFFAOYSA-N
MW419.60 g/mol
LogP4.72
Rot. Bonds7

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

1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222200) has the molecular formula C24H29N5S and a molecular weight of 419.60 g/mol. Its IUPAC name is 1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222200
Molecular FormulaC24H29N5S
Molecular Weight419.60 g/mol
Exact Mass419.21
IUPAC Name1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(Cc2cccnc2)c1C
InChIInChI=1S/C24H29N5S/c1-4-5-13-28-23(22(27-24(28)30)21-10-6-7-12-26-21)20-14-17(2)29(18(20)3)16-19-9-8-11-25-15-19/h6-12,14-15,22-23H,4-5,13,16H2,1-3H3,(H,27,30)
InChIKeyFJTCCVVLMSPUBX-UHFFFAOYSA-N
XLogP4.72
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.72
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
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223049
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-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221680
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
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
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
N-(2,5-dimethylphenyl)-3-[5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133209093
1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133222217
5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223084

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133222200) is 1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is CCCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(Cc2cccnc2)c1C.
What is the InChIKey of 1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is FJTCCVVLMSPUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5S/c1-4-5-13-28-23(22(27-24(28)30)21-10-6-7-12-26-21)20-14-17(2)29(18(20)3)16-19-9-8-11-25-15-19/h6-12,14-15,22-23H,4-5,13,16H2,1-3H3,(H,27,30).
What are the key properties of 1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 419.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).