(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H27BrN4S — CID 100506242

IUPAC(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccc3C)c2C)ccc1Br
InChIInChI=1S/C28H27BrN4S/c1-17-9-5-6-11-25(17)32-19(3)16-22(20(32)4)27-26(24-10-7-8-14-30-24)31-28(34)33(27)21-12-13-23(29)18(2)15-21/h5-16,26-27H,1-4H3,(H,31,34)/t26-,27+/m1/s1
InChIKeyPJEDZHJUEFYQPX-SXOMAYOGSA-N
MW531.52 g/mol
LogP7.05
Rot. Bonds4

About (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100506242) has the molecular formula C28H27BrN4S and a molecular weight of 531.52 g/mol. Its IUPAC name is (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100506242
Molecular FormulaC28H27BrN4S
Molecular Weight531.52 g/mol
Exact Mass530.11
IUPAC Name(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccc3C)c2C)ccc1Br
InChIInChI=1S/C28H27BrN4S/c1-17-9-5-6-11-25(17)32-19(3)16-22(20(32)4)27-26(24-10-7-8-14-30-24)31-28(34)33(27)21-12-13-23(29)18(2)15-21/h5-16,26-27H,1-4H3,(H,31,34)/t26-,27+/m1/s1
InChIKeyPJEDZHJUEFYQPX-SXOMAYOGSA-N
XLogP7.05
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100506574
1-(4-bromo-3-methylphenyl)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224321
(4R,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100507223
1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224337
(4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100506206
(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100506319
(4S,5S)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100500117
1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224328
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100506838
5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182217
3-[3-[(4S,5S)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 100507528
(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100506279

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100506242) is (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccccc3C)c2C)ccc1Br.
What is the InChIKey of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is PJEDZHJUEFYQPX-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H27BrN4S/c1-17-9-5-6-11-25(17)32-19(3)16-22(20(32)4)27-26(24-10-7-8-14-30-24)31-28(34)33(27)21-12-13-23(29)18(2)15-21/h5-16,26-27H,1-4H3,(H,31,34)/t26-,27+/m1/s1.
What are the key properties of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 531.52 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100506242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).