(4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione

C22H23N5S — CID 100522604

IUPAC(4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1C1CCCC1
InChIInChI=1S/C22H23N5S/c28-22-25-20(18-10-3-4-13-24-18)21(27(22)16-7-1-2-8-16)19-11-6-14-26(19)17-9-5-12-23-15-17/h3-6,9-16,20-21H,1-2,7-8H2,(H,25,28)/t20-,21-/m1/s1
InChIKeyQPNSQEJTUMLRCJ-NHCUHLMSSA-N
MW389.53 g/mol
LogP4.18
Rot. Bonds4

About (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione

(4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione (PubChem CID 100522604) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
PubChem CID100522604
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name(4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1C1CCCC1
InChIInChI=1S/C22H23N5S/c28-22-25-20(18-10-3-4-13-24-18)21(27(22)16-7-1-2-8-16)19-11-6-14-26(19)17-9-5-12-23-15-17/h3-6,9-16,20-21H,1-2,7-8H2,(H,25,28)/t20-,21-/m1/s1
InChIKeyQPNSQEJTUMLRCJ-NHCUHLMSSA-N
XLogP4.18
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 54.18
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,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100526209
(4S,5S)-1-cyclopentyl-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100525958
(4S,5R)-1-cyclopentyl-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100525965
1-cyclohexyl-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222803
(4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100526016
1-cyclohexyl-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222802
5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133241878
1-cyclopentyl-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133241967
(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
(4R,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100525870
(4S,5S)-1-cyclopentyl-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100523326

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione?
The IUPAC name of (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione (CID 100522604) is (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione?
The canonical SMILES for (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1C1CCCC1.
What is the InChIKey of (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione?
The InChIKey is QPNSQEJTUMLRCJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H23N5S/c28-22-25-20(18-10-3-4-13-24-18)21(27(22)16-7-1-2-8-16)19-11-6-14-26(19)17-9-5-12-23-15-17/h3-6,9-16,20-21H,1-2,7-8H2,(H,25,28)/t20-,21-/m1/s1.
What are the key properties of (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione?
(4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 389.53 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 100522604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).