(4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C25H27FN4S — CID 100501752

IUPAC(4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)ccc1F
InChIInChI=1S/C25H27FN4S/c1-17-16-19(12-13-20(17)26)30-24(23(28-25(30)31)21-10-5-6-14-27-21)22-11-7-15-29(22)18-8-3-2-4-9-18/h5-7,10-16,18,23-24H,2-4,8-9H2,1H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyMWWXBSOMWCNZEA-DNQXCXABSA-N
MW434.58 g/mol
LogP6.01
Rot. Bonds4

About (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100501752) has the molecular formula C25H27FN4S and a molecular weight of 434.58 g/mol. Its IUPAC name is (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100501752
Molecular FormulaC25H27FN4S
Molecular Weight434.58 g/mol
Exact Mass434.19
IUPAC Name(4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)ccc1F
InChIInChI=1S/C25H27FN4S/c1-17-16-19(12-13-20(17)26)30-24(23(28-25(30)31)21-10-5-6-14-27-21)22-11-7-15-29(22)18-8-3-2-4-9-18/h5-7,10-16,18,23-24H,2-4,8-9H2,1H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyMWWXBSOMWCNZEA-DNQXCXABSA-N
XLogP6.01
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.01
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-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224247
N-[4-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133207973
(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100501707
5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224216
(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100501818
1-(4-fluoro-3-methylphenyl)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133224119
1-(4-fluoro-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224199
(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100502211
(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100607743
N-[4-[(4R,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100579941
(4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100502165
(4S,5R)-5-(1-cyclohexylpyrrol-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100525879

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100501752) is (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCCC2)ccc1F.
What is the InChIKey of (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is MWWXBSOMWCNZEA-DNQXCXABSA-N. The full InChI is InChI=1S/C25H27FN4S/c1-17-16-19(12-13-20(17)26)30-24(23(28-25(30)31)21-10-5-6-14-27-21)22-11-7-15-29(22)18-8-3-2-4-9-18/h5-7,10-16,18,23-24H,2-4,8-9H2,1H3,(H,28,31)/t23-,24-/m1/s1.
What are the key properties of (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 434.58 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100501752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).