1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C21H21ClN4OS — CID 133224466

IUPAC1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(C)n2C)cc1Cl
InChIInChI=1S/C21H21ClN4OS/c1-13-7-9-17(25(13)2)20-19(16-6-4-5-11-23-16)24-21(28)26(20)14-8-10-18(27-3)15(22)12-14/h4-12,19-20H,1-3H3,(H,24,28)
InChIKeyJOHHNXJGAUTRPG-UHFFFAOYSA-N
MW412.95 g/mol
LogP4.57
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224466) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133224466
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(C)n2C)cc1Cl
InChIInChI=1S/C21H21ClN4OS/c1-13-7-9-17(25(13)2)20-19(16-6-4-5-11-23-16)24-21(28)26(20)14-8-10-18(27-3)15(22)12-14/h4-12,19-20H,1-3H3,(H,24,28)
InChIKeyJOHHNXJGAUTRPG-UHFFFAOYSA-N
XLogP4.57
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.57
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

1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224583
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100515744
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514125
5-(1,5-dimethylpyrrol-2-yl)-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182859
1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133224416
(4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100510591
N-[5-[(4S,5R)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100591836
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514514
5-(1,5-dimethylpyrrol-2-yl)-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183020
1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224535
1-(2,5-dimethoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223809
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514295

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224466) is 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(C)n2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is JOHHNXJGAUTRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-13-7-9-17(25(13)2)20-19(16-6-4-5-11-23-16)24-21(28)26(20)14-8-10-18(27-3)15(22)12-14/h4-12,19-20H,1-3H3,(H,24,28).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 412.95 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).