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

C18H22N4OS — CID 125076548

IUPAC(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)[nH]1
InChIInChI=1S/C18H22N4OS/c1-12-7-8-15(20-12)17-16(14-6-2-3-9-19-14)21-18(24)22(17)11-13-5-4-10-23-13/h2-3,6-9,13,16-17,20H,4-5,10-11H2,1H3,(H,21,24)/t13-,16-,17-/m1/s1
InChIKeyAFQCWMRGPFVPLZ-KBRIMQKVSA-N
MW342.47 g/mol
LogP2.87
Rot. Bonds4

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

(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125076548) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is (4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125076548
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)[nH]1
InChIInChI=1S/C18H22N4OS/c1-12-7-8-15(20-12)17-16(14-6-2-3-9-19-14)21-18(24)22(17)11-13-5-4-10-23-13/h2-3,6-9,13,16-17,20H,4-5,10-11H2,1H3,(H,21,24)/t13-,16-,17-/m1/s1
InChIKeyAFQCWMRGPFVPLZ-KBRIMQKVSA-N
XLogP2.87
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-methyl-1H-pyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223679
(4R,5S)-5-(5-methylthiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125078458
(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
5-(5-methyl-1H-pyrrol-2-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222005
(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076604
(4S,5R)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081532
(4R,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125079844
5-(1-cyclohexylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223626
(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125081582
(4S,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081103
(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125081607

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125076548) is (4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)[nH]1.
What is the InChIKey of (4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is AFQCWMRGPFVPLZ-KBRIMQKVSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12-7-8-15(20-12)17-16(14-6-2-3-9-19-14)21-18(24)22(17)11-13-5-4-10-23-13/h2-3,6-9,13,16-17,20H,4-5,10-11H2,1H3,(H,21,24)/t13-,16-,17-/m1/s1.
What are the key properties of (4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 342.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125076548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).