5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H35N5OS — CID 133182109

IUPAC5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCN(CC)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCO)c2C)cc1
InChIInChI=1S/C27H35N5OS/c1-5-30(6-2)21-11-13-22(14-12-21)32-19(3)18-23(20(32)4)26-25(24-10-7-8-15-28-24)29-27(34)31(26)16-9-17-33/h7-8,10-15,18,25-26,33H,5-6,9,16-17H2,1-4H3,(H,29,34)
InChIKeyUMBGDCJGPCAWSC-UHFFFAOYSA-N
MW477.68 g/mol
LogP4.69
Rot. Bonds9

About 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182109) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133182109
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCN(CC)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCO)c2C)cc1
InChIInChI=1S/C27H35N5OS/c1-5-30(6-2)21-11-13-22(14-12-21)32-19(3)18-23(20(32)4)26-25(24-10-7-8-15-28-24)29-27(34)31(26)16-9-17-33/h7-8,10-15,18,25-26,33H,5-6,9,16-17H2,1-4H3,(H,29,34)
InChIKeyUMBGDCJGPCAWSC-UHFFFAOYSA-N
XLogP4.69
TPSA56.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182085
3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100668017
1-butyl-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222251
3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100682976
3-[(4R,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100682985
5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182056
methyl 4-[3-[3-(3-hydroxypropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133155422
3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 133208818
3-[(4R,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100722875
3-[(4R,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100729681
3-[(4R,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100716639
5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182095

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133182109) is 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione is CCN(CC)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCO)c2C)cc1.
What is the InChIKey of 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is UMBGDCJGPCAWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-5-30(6-2)21-11-13-22(14-12-21)32-19(3)18-23(20(32)4)26-25(24-10-7-8-15-28-24)29-27(34)31(26)16-9-17-33/h7-8,10-15,18,25-26,33H,5-6,9,16-17H2,1-4H3,(H,29,34).
What are the key properties of 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 477.68 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).