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

C24H28N4OS — CID 100600598

IUPAC(4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1
InChIInChI=1S/C24H28N4OS/c1-16(2)27-15-7-9-21(27)23-22(20-8-5-6-14-25-20)26-24(30)28(23)18-10-12-19(13-11-18)29-17(3)4/h5-17,22-23H,1-4H3,(H,26,30)/t22-,23+/m0/s1
InChIKeyVSQLWFGURLXKFR-XZOQPEGZSA-N
MW420.58 g/mol
LogP5.43
Rot. Bonds6

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

(4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100600598) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is (4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100600598
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name(4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1
InChIInChI=1S/C24H28N4OS/c1-16(2)27-15-7-9-21(27)23-22(20-8-5-6-14-25-20)26-24(30)28(23)18-10-12-19(13-11-18)29-17(3)4/h5-17,22-23H,1-4H3,(H,26,30)/t22-,23+/m0/s1
InChIKeyVSQLWFGURLXKFR-XZOQPEGZSA-N
XLogP5.43
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.43
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

1-(4-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157893
(4S,5R)-5-(1-ethylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602670
1-(4-ethylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158633
5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244051
(4R,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598012
(4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601602
N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100617292
(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,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100501707
(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
(4R,5R)-5-(1-methylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602720

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100600598) is (4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1.
What is the InChIKey of (4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is VSQLWFGURLXKFR-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-16(2)27-15-7-9-21(27)23-22(20-8-5-6-14-25-20)26-24(30)28(23)18-10-12-19(13-11-18)29-17(3)4/h5-17,22-23H,1-4H3,(H,26,30)/t22-,23+/m0/s1.
What are the key properties of (4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 420.58 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(4-propan-2-yloxyphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100600598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).