(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C29H27N3O2S2 — CID 100608720

IUPAC(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C29H27N3O2S2/c35-29-31-27(24-12-6-7-19-30-24)28(25-17-18-26(34-25)36-23-10-2-1-3-11-23)32(29)20-13-15-22(16-14-20)33-21-8-4-5-9-21/h1-3,6-7,10-19,21,27-28H,4-5,8-9H2,(H,31,35)/t27-,28+/m1/s1
InChIKeyFOGWMNZTBFRCOV-IZLXSDGUSA-N
MW513.69 g/mol
LogP7.32
Rot. Bonds7

About (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100608720) has the molecular formula C29H27N3O2S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100608720
Molecular FormulaC29H27N3O2S2
Molecular Weight513.69 g/mol
Exact Mass513.15
IUPAC Name(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C29H27N3O2S2/c35-29-31-27(24-12-6-7-19-30-24)28(25-17-18-26(34-25)36-23-10-2-1-3-11-23)32(29)20-13-15-22(16-14-20)33-21-8-4-5-9-21/h1-3,6-7,10-19,21,27-28H,4-5,8-9H2,(H,31,35)/t27-,28+/m1/s1
InChIKeyFOGWMNZTBFRCOV-IZLXSDGUSA-N
XLogP7.32
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601696
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100508675
(4S,5R)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100603602
(4R,5R)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100603590
2-methoxy-N-[4-[(4R,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100570945
(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100608930
methyl 3-[5-[(4R,5R)-3-(4-cyclopentyloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100610501
N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100631862
(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100609884
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100609903
(4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125079322
N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100536113

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100608720) is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1c1ccc(OC2CCCC2)cc1.
What is the InChIKey of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is FOGWMNZTBFRCOV-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H27N3O2S2/c35-29-31-27(24-12-6-7-19-30-24)28(25-17-18-26(34-25)36-23-10-2-1-3-11-23)32(29)20-13-15-22(16-14-20)33-21-8-4-5-9-21/h1-3,6-7,10-19,21,27-28H,4-5,8-9H2,(H,31,35)/t27-,28+/m1/s1.
What are the key properties of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 513.69 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100608720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).