1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

C26H26N6S — CID 133156475

IUPAC1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESCN(C)c1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2Cc2cccnc2)cc1
InChIInChI=1S/C26H26N6S/c1-30(2)20-10-12-21(13-11-20)32-25(24(29-26(32)33)22-8-3-4-15-28-22)23-9-6-16-31(23)18-19-7-5-14-27-17-19/h3-17,24-25H,18H2,1-2H3,(H,29,33)
InChIKeyPSRBTWGZUAXSAS-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.57
Rot. Bonds6

About 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (PubChem CID 133156475) has the molecular formula C26H26N6S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
PubChem CID133156475
Molecular FormulaC26H26N6S
Molecular Weight454.60 g/mol
Exact Mass454.19
IUPAC Name1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESCN(C)c1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2Cc2cccnc2)cc1
InChIInChI=1S/C26H26N6S/c1-30(2)20-10-12-21(13-11-20)32-25(24(29-26(32)33)22-8-3-4-15-28-22)23-9-6-16-31(23)18-19-7-5-14-27-17-19/h3-17,24-25H,18H2,1-2H3,(H,29,33)
InChIKeyPSRBTWGZUAXSAS-UHFFFAOYSA-N
XLogP4.57
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156646
1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133244141
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133157158
1-[4-(dimethylamino)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156542
N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100637207
1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133222217
N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591808
1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133181898
1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182588
5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156208
5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156560
1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156227

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (CID 133156475) is 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is CN(C)c1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2Cc2cccnc2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The InChIKey is PSRBTWGZUAXSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6S/c1-30(2)20-10-12-21(13-11-20)32-25(24(29-26(32)33)22-8-3-4-15-28-22)23-9-6-16-31(23)18-19-7-5-14-27-17-19/h3-17,24-25H,18H2,1-2H3,(H,29,33).
What are the key properties of 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione has a molecular weight of 454.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 133156475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).