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

C24H26N4OS — CID 100609700

IUPAC(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCn1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1
InChIInChI=1S/C24H26N4OS/c1-27-15-13-17(16-27)23-22(21-8-4-5-14-25-21)26-24(30)28(23)18-9-11-20(12-10-18)29-19-6-2-3-7-19/h4-5,8-16,19,22-23H,2-3,6-7H2,1H3,(H,26,30)/t22-,23-/m1/s1
InChIKeySGKUPPATJVJYLC-DHIUTWEWSA-N
MW418.57 g/mol
LogP4.92
Rot. Bonds5

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

(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100609700) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100609700
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCn1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1
InChIInChI=1S/C24H26N4OS/c1-27-15-13-17(16-27)23-22(21-8-4-5-14-25-21)26-24(30)28(23)18-9-11-20(12-10-18)29-19-6-2-3-7-19/h4-5,8-16,19,22-23H,2-3,6-7H2,1H3,(H,26,30)/t22-,23-/m1/s1
InChIKeySGKUPPATJVJYLC-DHIUTWEWSA-N
XLogP4.92
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.92
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

(4R,5R)-5-(1-methylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602720
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100609903
(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100609884
1-(4-cyclopentyloxyphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244217
(4S,5R)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100603602
(4R,5R)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100603590
(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100607743
N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133217243
(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607838
5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244091
1-(4-fluoro-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224227
(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 (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100609700) is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cn1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)c1.
What is the InChIKey of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is SGKUPPATJVJYLC-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-27-15-13-17(16-27)23-22(21-8-4-5-14-25-21)26-24(30)28(23)18-9-11-20(12-10-18)29-19-6-2-3-7-19/h4-5,8-16,19,22-23H,2-3,6-7H2,1H3,(H,26,30)/t22-,23-/m1/s1.
What are the key properties of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 418.57 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100609700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).