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

C28H27BrN4S — CID 100506271

IUPAC(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)c2C)c1
InChIInChI=1S/C28H27BrN4S/c1-17-8-7-9-21(14-17)32-19(3)16-23(20(32)4)27-26(25-10-5-6-13-30-25)31-28(34)33(27)22-11-12-24(29)18(2)15-22/h5-16,26-27H,1-4H3,(H,31,34)/t26-,27-/m1/s1
InChIKeyBCMLOWUDENLOMW-KAYWLYCHSA-N
MW531.52 g/mol
LogP7.05
Rot. Bonds4

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

(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100506271) has the molecular formula C28H27BrN4S and a molecular weight of 531.52 g/mol. Its IUPAC name is (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100506271
Molecular FormulaC28H27BrN4S
Molecular Weight531.52 g/mol
Exact Mass530.11
IUPAC Name(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)c2C)c1
InChIInChI=1S/C28H27BrN4S/c1-17-8-7-9-21(14-17)32-19(3)16-23(20(32)4)27-26(25-10-5-6-13-30-25)31-28(34)33(27)22-11-12-24(29)18(2)15-22/h5-16,26-27H,1-4H3,(H,31,34)/t26-,27-/m1/s1
InChIKeyBCMLOWUDENLOMW-KAYWLYCHSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224319
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158029
(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-(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
3-[3-[3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133224332
(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
5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182218
1-(4-bromo-3-methylphenyl)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224337

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100506271) is (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)c2C)c1.
What is the InChIKey of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is BCMLOWUDENLOMW-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H27BrN4S/c1-17-8-7-9-21(14-17)32-19(3)16-23(20(32)4)27-26(25-10-5-6-13-30-25)31-28(34)33(27)22-11-12-24(29)18(2)15-22/h5-16,26-27H,1-4H3,(H,31,34)/t26-,27-/m1/s1.
What are the key properties of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-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,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100506271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).