(4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H29N5S — CID 100526016

IUPAC(4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1
InChIInChI=1S/C25H29N5S/c1-28(2)18-12-14-19(15-13-18)29-17-7-11-22(29)24-23(21-10-5-6-16-26-21)27-25(31)30(24)20-8-3-4-9-20/h5-7,10-17,20,23-24H,3-4,8-9H2,1-2H3,(H,27,31)/t23-,24-/m0/s1
InChIKeyXSSOLRTVVMXDHF-ZEQRLZLVSA-N
MW431.61 g/mol
LogP4.85
Rot. Bonds5

About (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100526016) has the molecular formula C25H29N5S and a molecular weight of 431.61 g/mol. Its IUPAC name is (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100526016
Molecular FormulaC25H29N5S
Molecular Weight431.61 g/mol
Exact Mass431.21
IUPAC Name(4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1
InChIInChI=1S/C25H29N5S/c1-28(2)18-12-14-19(15-13-18)29-17-7-11-22(29)24-23(21-10-5-6-16-26-21)27-25(31)30(24)20-8-3-4-9-20/h5-7,10-17,20,23-24H,3-4,8-9H2,1-2H3,(H,27,31)/t23-,24-/m0/s1
InChIKeyXSSOLRTVVMXDHF-ZEQRLZLVSA-N
XLogP4.85
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(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
(4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100526209
1-cyclohexyl-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222803
1-cyclohexyl-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222802
1-[4-(dimethylamino)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156542
(4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100522604
1-cyclopentyl-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133241967
1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182588
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607929
(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607913
5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133241878

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100526016) is (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1.
What is the InChIKey of (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is XSSOLRTVVMXDHF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H29N5S/c1-28(2)18-12-14-19(15-13-18)29-17-7-11-22(29)24-23(21-10-5-6-16-26-21)27-25(31)30(24)20-8-3-4-9-20/h5-7,10-17,20,23-24H,3-4,8-9H2,1-2H3,(H,27,31)/t23-,24-/m0/s1.
What are the key properties of (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 431.61 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100526016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).