(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

C23H21BrFN3OS — CID 100527413

IUPAC(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
SMILESFc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1
InChIInChI=1S/C23H21BrFN3OS/c24-17-13-14(25)8-9-16(17)19-10-11-20(29-19)22-21(18-7-3-4-12-26-18)27-23(30)28(22)15-5-1-2-6-15/h3-4,7-13,15,21-22H,1-2,5-6H2,(H,27,30)/t21-,22+/m0/s1
InChIKeyRGPNLAJPACLNSA-FCHUYYIVSA-N
MW486.41 g/mol
LogP6.16
Rot. Bonds4

About (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100527413) has the molecular formula C23H21BrFN3OS and a molecular weight of 486.41 g/mol. Its IUPAC name is (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100527413
Molecular FormulaC23H21BrFN3OS
Molecular Weight486.41 g/mol
Exact Mass485.06
IUPAC Name(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
SMILESFc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1
InChIInChI=1S/C23H21BrFN3OS/c24-17-13-14(25)8-9-16(17)19-10-11-20(29-19)22-21(18-7-3-4-12-26-18)27-23(30)28(22)15-5-1-2-6-15/h3-4,7-13,15,21-22H,1-2,5-6H2,(H,27,30)/t21-,22+/m0/s1
InChIKeyRGPNLAJPACLNSA-FCHUYYIVSA-N
XLogP6.16
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182469
1-cyclohexyl-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222817
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221824
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182799
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181841
(4S,5R)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509334
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158677
1-cyclohexyl-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222816
(4R,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100527488
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183810
(4R,5S)-1-cyclopentyl-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100527211
4-[5-[(4R,5R)-3-cyclopentyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100527458

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (CID 100527413) is (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c(Br)c1.
What is the InChIKey of (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is RGPNLAJPACLNSA-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H21BrFN3OS/c24-17-13-14(25)8-9-16(17)19-10-11-20(29-19)22-21(18-7-3-4-12-26-18)27-23(30)28(22)15-5-1-2-6-15/h3-4,7-13,15,21-22H,1-2,5-6H2,(H,27,30)/t21-,22+/m0/s1.
What are the key properties of (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 486.41 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100527413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).