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

C20H19BrN4S — CID 100509600

IUPAC(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1Br
InChIInChI=1S/C20H19BrN4S/c1-13-11-15(6-7-16(13)21)25-19(14-8-10-24(2)12-14)18(23-20(25)26)17-5-3-4-9-22-17/h3-12,18-19H,1-2H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyUVLAWRHIIZNWBI-RTBURBONSA-N
MW427.37 g/mol
LogP4.67
Rot. Bonds3

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

(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100509600) has the molecular formula C20H19BrN4S and a molecular weight of 427.37 g/mol. Its IUPAC name is (4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100509600
Molecular FormulaC20H19BrN4S
Molecular Weight427.37 g/mol
Exact Mass426.05
IUPAC Name(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1Br
InChIInChI=1S/C20H19BrN4S/c1-13-11-15(6-7-16(13)21)25-19(14-8-10-24(2)12-14)18(23-20(25)26)17-5-3-4-9-22-17/h3-12,18-19H,1-2H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyUVLAWRHIIZNWBI-RTBURBONSA-N
XLogP4.67
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.67
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

1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224411
1-(4-fluoro-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224227
1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224274
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100507763
(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100505594
(4R,5R)-5-(1-methylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602720
(4S,5S)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100504361
(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
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100507884
N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133217243
1-(4-fluoro-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224248

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100509600) is (4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1Br.
What is the InChIKey of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is UVLAWRHIIZNWBI-RTBURBONSA-N. The full InChI is InChI=1S/C20H19BrN4S/c1-13-11-15(6-7-16(13)21)25-19(14-8-10-24(2)12-14)18(23-20(25)26)17-5-3-4-9-22-17/h3-12,18-19H,1-2H3,(H,23,26)/t18-,19-/m1/s1.
What are the key properties of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 427.37 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100509600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).