(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione

C20H26N4OS — CID 125051839

IUPAC(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1
InChIInChI=1S/C20H26N4OS/c1-14(2)24-19(18(22-20(24)26)16-8-3-4-10-21-16)17-9-5-11-23(17)13-15-7-6-12-25-15/h3-5,8-11,14-15,18-19H,6-7,12-13H2,1-2H3,(H,22,26)/t15-,18-,19-/m1/s1
InChIKeyFCWCVVYXRDNQHN-ATZDWAIDSA-N
MW370.52 g/mol
LogP3.44
Rot. Bonds5

About (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125051839) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125051839
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1
InChIInChI=1S/C20H26N4OS/c1-14(2)24-19(18(22-20(24)26)16-8-3-4-10-21-16)17-9-5-11-23(17)13-15-7-6-12-25-15/h3-5,8-11,14-15,18-19H,6-7,12-13H2,1-2H3,(H,22,26)/t15-,18-,19-/m1/s1
InChIKeyFCWCVVYXRDNQHN-ATZDWAIDSA-N
XLogP3.44
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.44
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-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133221376
(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)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125077323
(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-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223398
(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076604
(4S,5R)-1-(3,5-dimethylphenyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080668
1-(4-hydroxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156310
(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-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182071
5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183367
(4R,5S)-5-(1-methylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125077155

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (CID 125051839) is (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1.
What is the InChIKey of (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is FCWCVVYXRDNQHN-ATZDWAIDSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-14(2)24-19(18(22-20(24)26)16-8-3-4-10-21-16)17-9-5-11-23(17)13-15-7-6-12-25-15/h3-5,8-11,14-15,18-19H,6-7,12-13H2,1-2H3,(H,22,26)/t15-,18-,19-/m1/s1.
What are the key properties of (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 370.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125051839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).