(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C20H26N4OS — CID 125081582

IUPAC(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1
InChIInChI=1S/C20H26N4OS/c1-14(2)23-10-8-15(12-23)19-18(17-7-3-4-9-21-17)22-20(26)24(19)13-16-6-5-11-25-16/h3-4,7-10,12,14,16,18-19H,5-6,11,13H2,1-2H3,(H,22,26)/t16-,18-,19-/m1/s1
InChIKeyYJHIDEKPCHAVET-BHIYHBOVSA-N
MW370.52 g/mol
LogP3.62
Rot. Bonds5

About (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125081582) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125081582
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1
InChIInChI=1S/C20H26N4OS/c1-14(2)23-10-8-15(12-23)19-18(17-7-3-4-9-21-17)22-20(26)24(19)13-16-6-5-11-25-16/h3-4,7-10,12,14,16,18-19H,5-6,11,13H2,1-2H3,(H,22,26)/t16-,18-,19-/m1/s1
InChIKeyYJHIDEKPCHAVET-BHIYHBOVSA-N
XLogP3.62
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 ≤ 53.62
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,5S)-5-(1-methylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125077155
(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
(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076604
(4R,5S)-5-(5-methylthiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125078458
5-(5-methyl-1H-pyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223679
(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076548
1-cyclopentyl-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133241865
(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125081607
(4S,5S)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 125051839
5-(1-cyclohexylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223626
(4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076560
(4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081541

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 125081582) is (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c1.
What is the InChIKey of (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is YJHIDEKPCHAVET-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-14(2)23-10-8-15(12-23)19-18(17-7-3-4-9-21-17)22-20(26)24(19)13-16-6-5-11-25-16/h3-4,7-10,12,14,16,18-19H,5-6,11,13H2,1-2H3,(H,22,26)/t16-,18-,19-/m1/s1.
What are the key properties of (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 370.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125081582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).