1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C21H21ClN4OS — CID 133224442

IUPAC1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)[nH]c2C)cc1Cl
InChIInChI=1S/C21H21ClN4OS/c1-12-10-15(13(2)24-12)20-19(17-6-4-5-9-23-17)25-21(28)26(20)14-7-8-18(27-3)16(22)11-14/h4-11,19-20,24H,1-3H3,(H,25,28)
InChIKeyBCEAMSQFSDMTSL-UHFFFAOYSA-N
MW412.95 g/mol
LogP4.87
Rot. Bonds4

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

1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224442) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133224442
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)[nH]c2C)cc1Cl
InChIInChI=1S/C21H21ClN4OS/c1-12-10-15(13(2)24-12)20-19(17-6-4-5-9-23-17)25-21(28)26(20)14-7-8-18(27-3)16(22)11-14/h4-11,19-20,24H,1-3H3,(H,25,28)
InChIKeyBCEAMSQFSDMTSL-UHFFFAOYSA-N
XLogP4.87
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100646227
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100510778
1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224433
(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100511984
N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
CID 100585288
N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 100541203
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100513222
1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224466
1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224456
1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224491
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100512851
1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224583

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224442) is 1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)[nH]c2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is BCEAMSQFSDMTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-12-10-15(13(2)24-12)20-19(17-6-4-5-9-23-17)25-21(28)26(20)14-7-8-18(27-3)16(22)11-14/h4-11,19-20,24H,1-3H3,(H,25,28).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 412.95 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).