(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C25H20ClN3O2S — CID 100514733

IUPAC(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C25H20ClN3O2S/c1-30-21-11-10-17(15-18(21)26)29-24(23(28-25(29)32)19-9-5-6-14-27-19)22-13-12-20(31-22)16-7-3-2-4-8-16/h2-15,23-24H,1H3,(H,28,32)/t23-,24+/m0/s1
InChIKeyNBTOMLWZKURJRM-BJKOFHAPSA-N
MW461.97 g/mol
LogP6.18
Rot. Bonds5

About (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100514733) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100514733
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C25H20ClN3O2S/c1-30-21-11-10-17(15-18(21)26)29-24(23(28-25(29)32)19-9-5-6-14-27-19)22-13-12-20(31-22)16-7-3-2-4-8-16/h2-15,23-24H,1H3,(H,28,32)/t23-,24+/m0/s1
InChIKeyNBTOMLWZKURJRM-BJKOFHAPSA-N
XLogP6.18
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 56.18
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

1-(3-chloro-4-methoxyphenyl)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224556
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100515122
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100515437
1-(3-chloro-4-methoxyphenyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224564
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100515058
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100515166
1-(3-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182949
N-[2-methoxy-5-[(4S,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100652697
(4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100515293
methyl 2-[5-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100516188
N-[2-chloro-4-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100576969
2-methoxy-N-[2-methoxy-5-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 133243673

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100514733) is (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1Cl.
What is the InChIKey of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is NBTOMLWZKURJRM-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c1-30-21-11-10-17(15-18(21)26)29-24(23(28-25(29)32)19-9-5-6-14-27-19)22-13-12-20(31-22)16-7-3-2-4-8-16/h2-15,23-24H,1H3,(H,28,32)/t23-,24+/m0/s1.
What are the key properties of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 461.97 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100514733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).