(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C21H21BrN4S — CID 100505594

IUPAC(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1Br
InChIInChI=1S/C21H21BrN4S/c1-13-12-15(8-9-16(13)22)26-20(18-10-7-14(2)25(18)3)19(24-21(26)27)17-6-4-5-11-23-17/h4-12,19-20H,1-3H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyYMVGAHYRSBPJMB-VQTJNVASSA-N
MW441.40 g/mol
LogP4.98
Rot. Bonds3

About (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100505594) has the molecular formula C21H21BrN4S and a molecular weight of 441.40 g/mol. Its IUPAC name is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100505594
Molecular FormulaC21H21BrN4S
Molecular Weight441.40 g/mol
Exact Mass440.07
IUPAC Name(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1Br
InChIInChI=1S/C21H21BrN4S/c1-13-12-15(8-9-16(13)22)26-20(18-10-7-14(2)25(18)3)19(24-21(26)27)17-6-4-5-11-23-17/h4-12,19-20H,1-3H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyYMVGAHYRSBPJMB-VQTJNVASSA-N
XLogP4.98
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100507763
(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508483
(4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100504599
5-(1,5-dimethylpyrrol-2-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157830
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100507884
1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224365
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508071
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508141
5-(1,5-dimethylpyrrol-2-yl)-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182859
5-(1,5-dimethylpyrrol-2-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158569
1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224466
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509600

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100505594) is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)ccc1Br.
What is the InChIKey of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is YMVGAHYRSBPJMB-VQTJNVASSA-N. The full InChI is InChI=1S/C21H21BrN4S/c1-13-12-15(8-9-16(13)22)26-20(18-10-7-14(2)25(18)3)19(24-21(26)27)17-6-4-5-11-23-17/h4-12,19-20H,1-3H3,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 441.40 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100505594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).