(4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

C17H18BrN3S2 — CID 100522494

IUPAC(4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1C1CCCC1
InChIInChI=1S/C17H18BrN3S2/c18-11-9-14(23-10-11)16-15(13-7-3-4-8-19-13)20-17(22)21(16)12-5-1-2-6-12/h3-4,7-10,12,15-16H,1-2,5-6H2,(H,20,22)/t15-,16-/m0/s1
InChIKeyPVGYBNMJBLMGFU-HOTGVXAUSA-N
MW408.39 g/mol
LogP4.82
Rot. Bonds3

About (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100522494) has the molecular formula C17H18BrN3S2 and a molecular weight of 408.39 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100522494
Molecular FormulaC17H18BrN3S2
Molecular Weight408.39 g/mol
Exact Mass407.01
IUPAC Name(4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1C1CCCC1
InChIInChI=1S/C17H18BrN3S2/c18-11-9-14(23-10-11)16-15(13-7-3-4-8-19-13)20-17(22)21(16)12-5-1-2-6-12/h3-4,7-10,12,15-16H,1-2,5-6H2,(H,20,22)/t15-,16-/m0/s1
InChIKeyPVGYBNMJBLMGFU-HOTGVXAUSA-N
XLogP4.82
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione with MolForge

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Related Compounds

(4S,5S)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100522485
(4S,5R)-5-(5-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100522462
1-cyclohexyl-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133222689
5-(4-bromothiophen-2-yl)-1-methyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221350
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
5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222187
(4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076560
(4S,5R)-1-cyclopentyl-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
CID 100522537
(4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100526209
5-(4-bromothiophen-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183330

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (CID 100522494) is (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@@H](c2ccccn2)[C@H](c2cc(Br)cs2)N1C1CCCC1.
What is the InChIKey of (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is PVGYBNMJBLMGFU-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H18BrN3S2/c18-11-9-14(23-10-11)16-15(13-7-3-4-8-19-13)20-17(22)21(16)12-5-1-2-6-12/h3-4,7-10,12,15-16H,1-2,5-6H2,(H,20,22)/t15-,16-/m0/s1.
What are the key properties of (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 408.39 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100522494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).