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

C19H24N4OS — CID 125076604

IUPAC(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C19H24N4OS/c1-2-22-11-5-9-16(22)18-17(15-8-3-4-10-20-15)21-19(25)23(18)13-14-7-6-12-24-14/h3-5,8-11,14,17-18H,2,6-7,12-13H2,1H3,(H,21,25)/t14-,17+,18-/m1/s1
InChIKeyBSOMAVMTENIXLT-FHLIZLRMSA-N
MW356.50 g/mol
LogP3.05
Rot. Bonds5

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

(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125076604) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is (4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125076604
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C19H24N4OS/c1-2-22-11-5-9-16(22)18-17(15-8-3-4-10-20-15)21-19(25)23(18)13-14-7-6-12-24-14/h3-5,8-11,14,17-18H,2,6-7,12-13H2,1H3,(H,21,25)/t14-,17+,18-/m1/s1
InChIKeyBSOMAVMTENIXLT-FHLIZLRMSA-N
XLogP3.05
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.05
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

(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-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-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125081607
1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223398
5-(1-cyclohexylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223626
1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133221376
(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
(4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081541
5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223630
(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-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223649

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125076604) is (4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1C[C@H]1CCCO1.
What is the InChIKey of (4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is BSOMAVMTENIXLT-FHLIZLRMSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-2-22-11-5-9-16(22)18-17(15-8-3-4-10-20-15)21-19(25)23(18)13-14-7-6-12-24-14/h3-5,8-11,14,17-18H,2,6-7,12-13H2,1H3,(H,21,25)/t14-,17+,18-/m1/s1.
What are the key properties of (4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 356.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125076604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).