1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C26H33N5OS — CID 133223269

IUPAC1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCN(C)C)c2C)c1
InChIInChI=1S/C26H33N5OS/c1-18-16-22(19(2)31(18)20-10-8-11-21(17-20)32-5)25-24(23-12-6-7-13-27-23)28-26(33)30(25)15-9-14-29(3)4/h6-8,10-13,16-17,24-25H,9,14-15H2,1-5H3,(H,28,33)
InChIKeyLYJSCLLFUTWCEQ-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.42
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223269) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133223269
Molecular FormulaC26H33N5OS
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC Name1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCN(C)C)c2C)c1
InChIInChI=1S/C26H33N5OS/c1-18-16-22(19(2)31(18)20-10-8-11-21(17-20)32-5)25-24(23-12-6-7-13-27-23)28-26(33)30(25)15-9-14-29(3)4/h6-8,10-13,16-17,24-25H,9,14-15H2,1-5H3,(H,28,33)
InChIKeyLYJSCLLFUTWCEQ-UHFFFAOYSA-N
XLogP4.42
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.42
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

1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223258
1-[2-(dimethylamino)ethyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223412
5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222933
methyl 3-[3-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133223516
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221925
5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133157702
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182085
1-(4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156007
2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100659048
5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222410
2-[3-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133223271
3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197763

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133223269) is 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCN(C)C)c2C)c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is LYJSCLLFUTWCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OS/c1-18-16-22(19(2)31(18)20-10-8-11-21(17-20)32-5)25-24(23-12-6-7-13-27-23)28-26(33)30(25)15-9-14-29(3)4/h6-8,10-13,16-17,24-25H,9,14-15H2,1-5H3,(H,28,33).
What are the key properties of 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 463.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).