(4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C24H28N4O2S — CID 100598012

IUPAC(4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H28N4O2S/c1-17(2)30-19-11-9-18(10-12-19)28-23(21-8-6-14-27(21)15-16-29-3)22(26-24(28)31)20-7-4-5-13-25-20/h4-14,17,22-23H,15-16H2,1-3H3,(H,26,31)/t22-,23-/m0/s1
InChIKeyAIGCPSTYISGSNW-GOTSBHOMSA-N
MW436.58 g/mol
LogP4.49
Rot. Bonds8

About (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100598012) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100598012
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H28N4O2S/c1-17(2)30-19-11-9-18(10-12-19)28-23(21-8-6-14-27(21)15-16-29-3)22(26-24(28)31)20-7-4-5-13-25-20/h4-14,17,22-23H,15-16H2,1-3H3,(H,26,31)/t22-,23-/m0/s1
InChIKeyAIGCPSTYISGSNW-GOTSBHOMSA-N
XLogP4.49
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602670
(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
1-(2-hydroxyphenyl)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183190
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
(4R,5R)-5-(1-methylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602720
(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
methyl 2-[2-[(4R,5S)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100603167
N-[4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100637388

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100598012) is (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC(C)C)cc1.
What is the InChIKey of (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is AIGCPSTYISGSNW-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17(2)30-19-11-9-18(10-12-19)28-23(21-8-6-14-27(21)15-16-29-3)22(26-24(28)31)20-7-4-5-13-25-20/h4-14,17,22-23H,15-16H2,1-3H3,(H,26,31)/t22-,23-/m0/s1.
What are the key properties of (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 436.58 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100598012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).