(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H26N4OS — CID 100602670

IUPAC(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1
InChIInChI=1S/C23H26N4OS/c1-4-26-15-7-9-20(26)22-21(19-8-5-6-14-24-19)25-23(29)27(22)17-10-12-18(13-11-17)28-16(2)3/h5-16,21-22H,4H2,1-3H3,(H,25,29)/t21-,22+/m1/s1
InChIKeyOJFMIHYSLGOKLK-YADHBBJMSA-N
MW406.56 g/mol
LogP4.87
Rot. Bonds6

About (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100602670) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100602670
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1
InChIInChI=1S/C23H26N4OS/c1-4-26-15-7-9-20(26)22-21(19-8-5-6-14-24-19)25-23(29)27(22)17-10-12-18(13-11-17)28-16(2)3/h5-16,21-22H,4H2,1-3H3,(H,25,29)/t21-,22+/m1/s1
InChIKeyOJFMIHYSLGOKLK-YADHBBJMSA-N
XLogP4.87
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.87
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,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598012
(4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100600598
(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598037
5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244051
(4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601602
1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156227
(4R,5S)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601527
(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601453
(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100596502
(4R,5R)-5-(1-methylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602720
5-(1-ethylpyrrol-2-yl)-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158108
methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100603167

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100602670) is (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1.
What is the InChIKey of (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is OJFMIHYSLGOKLK-YADHBBJMSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-4-26-15-7-9-20(26)22-21(19-8-5-6-14-24-19)25-23(29)27(22)17-10-12-18(13-11-17)28-16(2)3/h5-16,21-22H,4H2,1-3H3,(H,25,29)/t21-,22+/m1/s1.
What are the key properties of (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 406.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100602670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).