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

C23H25BrN4S — CID 100505971

IUPAC(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C
InChIInChI=1S/C23H25BrN4S/c1-5-27-15(3)13-18(16(27)4)22-21(20-8-6-7-11-25-20)26-23(29)28(22)17-9-10-19(24)14(2)12-17/h6-13,21-22H,5H2,1-4H3,(H,26,29)/t21-,22-/m0/s1
InChIKeyONWVKAFKEZCDBI-VXKWHMMOSA-N
MW469.45 g/mol
LogP5.77
Rot. Bonds4

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

(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100505971) has the molecular formula C23H25BrN4S and a molecular weight of 469.45 g/mol. Its IUPAC name is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100505971
Molecular FormulaC23H25BrN4S
Molecular Weight469.45 g/mol
Exact Mass468.10
IUPAC Name(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C
InChIInChI=1S/C23H25BrN4S/c1-5-27-15(3)13-18(16(27)4)22-21(20-8-6-7-11-25-20)26-23(29)28(22)17-9-10-19(24)14(2)12-17/h6-13,21-22H,5H2,1-4H3,(H,26,29)/t21-,22-/m0/s1
InChIKeyONWVKAFKEZCDBI-VXKWHMMOSA-N
XLogP5.77
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 55.77
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

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100505305
(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)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100506242
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100505855
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
N-[4-[5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133207978
5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182869
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100507641
(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,5R)-1-(4-bromo-3-methylphenyl)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100506271

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100505971) is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C.
What is the InChIKey of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is ONWVKAFKEZCDBI-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H25BrN4S/c1-5-27-15(3)13-18(16(27)4)22-21(20-8-6-7-11-25-20)26-23(29)28(22)17-9-10-19(24)14(2)12-17/h6-13,21-22H,5H2,1-4H3,(H,26,29)/t21-,22-/m0/s1.
What are the key properties of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 469.45 g/mol, XLogP of 5.77, 4 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-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100505971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).