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

C17H18BrN3OS2 — CID 125076560

IUPAC(4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1C[C@H]1CCCO1
InChIInChI=1S/C17H18BrN3OS2/c18-11-8-14(24-10-11)16-15(13-5-1-2-6-19-13)20-17(23)21(16)9-12-4-3-7-22-12/h1-2,5-6,8,10,12,15-16H,3-4,7,9H2,(H,20,23)/t12-,15-,16-/m1/s1
InChIKeyAUSLSFLLBGLWLH-DAXOMENPSA-N
MW424.39 g/mol
LogP4.06
Rot. Bonds4

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

(4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125076560) has the molecular formula C17H18BrN3OS2 and a molecular weight of 424.39 g/mol. Its IUPAC name is (4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125076560
Molecular FormulaC17H18BrN3OS2
Molecular Weight424.39 g/mol
Exact Mass423.01
IUPAC Name(4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1C[C@H]1CCCO1
InChIInChI=1S/C17H18BrN3OS2/c18-11-8-14(24-10-11)16-15(13-5-1-2-6-19-13)20-17(23)21(16)9-12-4-3-7-22-12/h1-2,5-6,8,10,12,15-16H,3-4,7,9H2,(H,20,23)/t12-,15-,16-/m1/s1
InChIKeyAUSLSFLLBGLWLH-DAXOMENPSA-N
XLogP4.06
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.06
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-(5-methylthiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125078458
5-(4-bromothiophen-2-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221859
5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181646
1-benzyl-5-(4-bromothiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133181019
(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-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222187
(4R,5S)-5-(1-methylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125077155
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
(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076604
(4S,5S)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100522485
(4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100522494

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125076560) is (4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@@H](c2cc(Br)cs2)N1C[C@H]1CCCO1.
What is the InChIKey of (4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is AUSLSFLLBGLWLH-DAXOMENPSA-N. The full InChI is InChI=1S/C17H18BrN3OS2/c18-11-8-14(24-10-11)16-15(13-5-1-2-6-19-13)20-17(23)21(16)9-12-4-3-7-22-12/h1-2,5-6,8,10,12,15-16H,3-4,7,9H2,(H,20,23)/t12-,15-,16-/m1/s1.
What are the key properties of (4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 424.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125076560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).