(4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione

C24H20BrN5S — CID 100504599

IUPAC(4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1Br
InChIInChI=1S/C24H20BrN5S/c1-16-15-17(10-11-18(16)25)30-23(22(28-24(30)31)19-7-2-4-12-26-19)20-8-6-14-29(20)21-9-3-5-13-27-21/h2-15,22-23H,1H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyVZTKLKMBBKOSSH-GOTSBHOMSA-N
MW490.43 g/mol
LogP5.52
Rot. Bonds4

About (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione

(4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione (PubChem CID 100504599) has the molecular formula C24H20BrN5S and a molecular weight of 490.43 g/mol. Its IUPAC name is (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
PubChem CID100504599
Molecular FormulaC24H20BrN5S
Molecular Weight490.43 g/mol
Exact Mass489.06
IUPAC Name(4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1Br
InChIInChI=1S/C24H20BrN5S/c1-16-15-17(10-11-18(16)25)30-23(22(28-24(30)31)19-7-2-4-12-26-19)20-8-6-14-29(20)21-9-3-5-13-27-21/h2-15,22-23H,1H3,(H,28,31)/t22-,23-/m0/s1
InChIKeyVZTKLKMBBKOSSH-GOTSBHOMSA-N
XLogP5.52
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508483
1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224382
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100507884
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508141
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100507763
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
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100508224
(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100505594
N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
CID 100553737
1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133224416
(4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100510591

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?
The IUPAC name of (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione (CID 100504599) is (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?
The canonical SMILES for (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)ccc1Br.
What is the InChIKey of (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?
The InChIKey is VZTKLKMBBKOSSH-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H20BrN5S/c1-16-15-17(10-11-18(16)25)30-23(22(28-24(30)31)19-7-2-4-12-26-19)20-8-6-14-29(20)21-9-3-5-13-27-21/h2-15,22-23H,1H3,(H,28,31)/t22-,23-/m0/s1.
What are the key properties of (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione?
(4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 490.43 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-(4-bromo-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 100504599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).