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

C25H27ClN4OS — CID 100515601

IUPAC(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1Cl
InChIInChI=1S/C25H27ClN4OS/c1-31-22-11-10-19(15-20(22)26)30-24(23(28-25(30)32)21-9-5-6-13-27-21)17-12-14-29(16-17)18-7-3-2-4-8-18/h5-6,9-16,18,23-24H,2-4,7-8H2,1H3,(H,28,32)/t23-,24+/m1/s1
InChIKeyOZHJIWDILGMTSK-RPWUZVMVSA-N
MW467.04 g/mol
LogP6.23
Rot. Bonds5

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

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100515601) has the molecular formula C25H27ClN4OS and a molecular weight of 467.04 g/mol. Its IUPAC name is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100515601
Molecular FormulaC25H27ClN4OS
Molecular Weight467.04 g/mol
Exact Mass466.16
IUPAC Name(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1Cl
InChIInChI=1S/C25H27ClN4OS/c1-31-22-11-10-19(15-20(22)26)30-24(23(28-25(30)32)21-9-5-6-13-27-21)17-12-14-29(16-17)18-7-3-2-4-8-18/h5-6,9-16,18,23-24H,2-4,7-8H2,1H3,(H,28,32)/t23-,24+/m1/s1
InChIKeyOZHJIWDILGMTSK-RPWUZVMVSA-N
XLogP6.23
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.04
LogP ≤ 56.23
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

N-[5-[(4S,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100595860
N-[5-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100595844
(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100511793
N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100565445
N-[4-[(4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100565426
N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100577797
5-(1-cyclohexylpyrrol-3-yl)-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224247
5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158686
(4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602795
5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244091
1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224583
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100515744

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100515601) is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C3CCCCC3)c2)cc1Cl.
What is the InChIKey of (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is OZHJIWDILGMTSK-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H27ClN4OS/c1-31-22-11-10-19(15-20(22)26)30-24(23(28-25(30)32)21-9-5-6-13-27-21)17-12-14-29(16-17)18-7-3-2-4-8-18/h5-6,9-16,18,23-24H,2-4,7-8H2,1H3,(H,28,32)/t23-,24+/m1/s1.
What are the key properties of (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 467.04 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100515601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).