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

C20H21N5OS — CID 133181898

IUPAC1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESOCCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1cccnc1
InChIInChI=1S/C20H21N5OS/c26-12-11-25-19(18(23-20(25)27)16-6-1-2-9-22-16)17-7-4-10-24(17)14-15-5-3-8-21-13-15/h1-10,13,18-19,26H,11-12,14H2,(H,23,27)
InChIKeyCRCQLEAOFIIPAI-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.29
Rot. Bonds6

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

1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (PubChem CID 133181898) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
PubChem CID133181898
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESOCCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1cccnc1
InChIInChI=1S/C20H21N5OS/c26-12-11-25-19(18(23-20(25)27)16-6-1-2-9-22-16)17-7-4-10-24(17)14-15-5-3-8-21-13-15/h1-10,13,18-19,26H,11-12,14H2,(H,23,27)
InChIKeyCRCQLEAOFIIPAI-UHFFFAOYSA-N
XLogP2.29
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133222217
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 100529622
N-(4-fluorophenyl)-3-[4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208776
N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100728005
N-naphthalen-1-yl-3-[4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133197727
1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156475
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
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)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181971
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133157158
methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133181519

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The IUPAC name of 1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (CID 133181898) is 1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The canonical SMILES for 1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is OCCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1cccnc1.
What is the InChIKey of 1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The InChIKey is CRCQLEAOFIIPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c26-12-11-25-19(18(23-20(25)27)16-6-1-2-9-22-16)17-7-4-10-24(17)14-15-5-3-8-21-13-15/h1-10,13,18-19,26H,11-12,14H2,(H,23,27).
What are the key properties of 1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione has a molecular weight of 379.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 133181898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).