5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H35N5OS — CID 133222942

IUPAC5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCN3CCOCC3)c2C)c1C
InChIInChI=1S/C28H35N5OS/c1-19-8-7-10-25(21(19)3)33-20(2)18-23(22(33)4)27-26(24-9-5-6-11-29-24)30-28(35)32(27)13-12-31-14-16-34-17-15-31/h5-11,18,26-27H,12-17H2,1-4H3,(H,30,35)
InChIKeyFQSQEHMTTQNZLF-UHFFFAOYSA-N
MW489.69 g/mol
LogP4.41
Rot. Bonds6

About 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222942) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222942
Molecular FormulaC28H35N5OS
Molecular Weight489.69 g/mol
Exact Mass489.26
IUPAC Name5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCN3CCOCC3)c2C)c1C
InChIInChI=1S/C28H35N5OS/c1-19-8-7-10-25(21(19)3)33-20(2)18-23(22(33)4)27-26(24-9-5-6-11-29-24)30-28(35)32(27)13-12-31-14-16-34-17-15-31/h5-11,18,26-27H,12-17H2,1-4H3,(H,30,35)
InChIKeyFQSQEHMTTQNZLF-UHFFFAOYSA-N
XLogP4.41
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222933
5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223055
5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222887
5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223116
methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133223190
5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133180927
3-[(4S,5R)-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100668121
5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223109
(4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081532
5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223121
3-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133208652
5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221935

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222942) is 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCN3CCOCC3)c2C)c1C.
What is the InChIKey of 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is FQSQEHMTTQNZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-19-8-7-10-25(21(19)3)33-20(2)18-23(22(33)4)27-26(24-9-5-6-11-29-24)30-28(35)32(27)13-12-31-14-16-34-17-15-31/h5-11,18,26-27H,12-17H2,1-4H3,(H,30,35).
What are the key properties of 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 489.69 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).