(4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C22H28N4S — CID 100527705

IUPAC(4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1C1CCCC1
InChIInChI=1S/C22H28N4S/c27-22-24-20(19-11-5-6-13-23-19)21(26(22)18-9-3-4-10-18)16-12-14-25(15-16)17-7-1-2-8-17/h5-6,11-15,17-18,20-21H,1-4,7-10H2,(H,24,27)/t20-,21-/m0/s1
InChIKeyQZDGPIKWBNRVPC-SFTDATJTSA-N
MW380.56 g/mol
LogP4.91
Rot. Bonds4

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

(4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100527705) has the molecular formula C22H28N4S and a molecular weight of 380.56 g/mol. Its IUPAC name is (4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100527705
Molecular FormulaC22H28N4S
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name(4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1C1CCCC1
InChIInChI=1S/C22H28N4S/c27-22-24-20(19-11-5-6-13-23-19)21(26(22)18-9-3-4-10-18)16-12-14-25(15-16)17-7-1-2-8-17/h5-6,11-15,17-18,20-21H,1-4,7-10H2,(H,24,27)/t20-,21-/m0/s1
InChIKeyQZDGPIKWBNRVPC-SFTDATJTSA-N
XLogP4.91
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.91
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

5-(1-cyclopentylpyrrol-3-yl)-1-ethyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221663
1-cyclopentyl-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133241865
5-(1-cyclopentylpyrrol-3-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222002
5-(1-cyclohexylpyrrol-3-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221834
5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158686
5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224247
1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133242172
5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244091
(4S,5R)-1-cyclopentyl-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
CID 100522537
(4R,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100525870
(4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100525879
5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133241949

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100527705) is (4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCC3)c2)N1C1CCCC1.
What is the InChIKey of (4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is QZDGPIKWBNRVPC-SFTDATJTSA-N. The full InChI is InChI=1S/C22H28N4S/c27-22-24-20(19-11-5-6-13-23-19)21(26(22)18-9-3-4-10-18)16-12-14-25(15-16)17-7-1-2-8-17/h5-6,11-15,17-18,20-21H,1-4,7-10H2,(H,24,27)/t20-,21-/m0/s1.
What are the key properties of (4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 380.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100527705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).