(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H25N3O2S2 — CID 100601696

IUPAC(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1
InChIInChI=1S/C27H25N3O2S2/c1-18(2)31-20-13-11-19(12-14-20)30-26(25(29-27(30)33)22-10-6-7-17-28-22)23-15-16-24(32-23)34-21-8-4-3-5-9-21/h3-18,25-26H,1-2H3,(H,29,33)/t25-,26-/m1/s1
InChIKeyVBPSFFALSPPXAI-CLJLJLNGSA-N
MW487.65 g/mol
LogP6.79
Rot. Bonds7

About (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100601696) has the molecular formula C27H25N3O2S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100601696
Molecular FormulaC27H25N3O2S2
Molecular Weight487.65 g/mol
Exact Mass487.14
IUPAC Name(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1
InChIInChI=1S/C27H25N3O2S2/c1-18(2)31-20-13-11-19(12-14-20)30-26(25(29-27(30)33)22-10-6-7-17-28-22)23-15-16-24(32-23)34-21-8-4-3-5-9-21/h3-18,25-26H,1-2H3,(H,29,33)/t25-,26-/m1/s1
InChIKeyVBPSFFALSPPXAI-CLJLJLNGSA-N
XLogP6.79
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 56.79
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,5R)-1-(4-cyclopentyloxyphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100608720
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100508675
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)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601961
2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100602006
(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602133
(4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100505890
(4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602172
(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602264
N-[2-methoxy-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100631862
N-[2-chloro-4-[(4S,5R)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
CID 100551725
(4R,5R)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100596502

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100601696) is (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccccc3)o2)cc1.
What is the InChIKey of (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is VBPSFFALSPPXAI-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H25N3O2S2/c1-18(2)31-20-13-11-19(12-14-20)30-26(25(29-27(30)33)22-10-6-7-17-28-22)23-15-16-24(32-23)34-21-8-4-3-5-9-21/h3-18,25-26H,1-2H3,(H,29,33)/t25-,26-/m1/s1.
What are the key properties of (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 487.65 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100601696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).