5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H29N5OS — CID 133243967

IUPAC5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1cccnc1
InChIInChI=1S/C28H29N5OS/c1-18(2)34-23-12-10-21(11-13-23)33-27(26(31-28(33)35)25-9-5-6-15-30-25)24-16-19(3)32(20(24)4)22-8-7-14-29-17-22/h5-18,26-27H,1-4H3,(H,31,35)
InChIKeyRTBQPKRAFJMVCU-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.85
Rot. Bonds6

About 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133243967) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133243967
Molecular FormulaC28H29N5OS
Molecular Weight483.64 g/mol
Exact Mass483.21
IUPAC Name5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1cccnc1
InChIInChI=1S/C28H29N5OS/c1-18(2)34-23-12-10-21(11-13-23)33-27(26(31-28(33)35)25-9-5-6-15-30-25)24-16-19(3)32(20(24)4)22-8-7-14-29-17-22/h5-18,26-27H,1-4H3,(H,31,35)
InChIKeyRTBQPKRAFJMVCU-UHFFFAOYSA-N
XLogP5.85
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598648
5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243995
(4S,5R)-5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599011
(4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599909
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244010
(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599215
(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100600004
(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598962
5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243952
(4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599060
5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244036
(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596915

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133243967) is 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1cccnc1.
What is the InChIKey of 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is RTBQPKRAFJMVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-18(2)34-23-12-10-21(11-13-23)33-27(26(31-28(33)35)25-9-5-6-15-30-25)24-16-19(3)32(20(24)4)22-8-7-14-29-17-22/h5-18,26-27H,1-4H3,(H,31,35).
What are the key properties of 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 483.64 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133243967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).