1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C20H26N4O2S — CID 133182071

IUPAC1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESOCCCN1C(=S)NC(c2ccccn2)C1c1cccn1CC1CCCO1
InChIInChI=1S/C20H26N4O2S/c25-12-5-11-24-19(18(22-20(24)27)16-7-1-2-9-21-16)17-8-3-10-23(17)14-15-6-4-13-26-15/h1-3,7-10,15,18-19,25H,4-6,11-14H2,(H,22,27)
InChIKeySTSFVWHFHMPFBB-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.42
Rot. Bonds7

About 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182071) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133182071
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESOCCCN1C(=S)NC(c2ccccn2)C1c1cccn1CC1CCCO1
InChIInChI=1S/C20H26N4O2S/c25-12-5-11-24-19(18(22-20(24)27)16-7-1-2-9-21-16)17-8-3-10-23(17)14-15-6-4-13-26-15/h1-3,7-10,15,18-19,25H,4-6,11-14H2,(H,22,27)
InChIKeySTSFVWHFHMPFBB-UHFFFAOYSA-N
XLogP2.42
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.42
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

(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080293
(4S,5S)-1-[3-(dimethylamino)propyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125079731
1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223398
(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081578
(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100529775
1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133221376
(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076604
(4R,5S)-5-(1-methylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125077155
1-(4-hydroxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156310
N-naphthalen-1-yl-3-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100728177
N-(4-methylphenyl)-3-[(4R,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100681372
(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 125051839

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133182071) is 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is OCCCN1C(=S)NC(c2ccccn2)C1c1cccn1CC1CCCO1.
What is the InChIKey of 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is STSFVWHFHMPFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-12-5-11-24-19(18(22-20(24)27)16-7-1-2-9-21-16)17-8-3-10-23(17)14-15-6-4-13-26-15/h1-3,7-10,15,18-19,25H,4-6,11-14H2,(H,22,27).
What are the key properties of 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 386.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).