(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H26N4OS — CID 100596960

IUPAC(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)[nH]1
InChIInChI=1S/C23H26N4OS/c1-14(2)28-18-10-8-17(9-11-18)27-22(19-13-15(3)25-16(19)4)21(26-23(27)29)20-7-5-6-12-24-20/h5-14,21-22,25H,1-4H3,(H,26,29)/t21-,22-/m1/s1
InChIKeyLOEZPMODDABGIC-FGZHOGPDSA-N
MW406.56 g/mol
LogP4.99
Rot. Bonds5

About (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100596960) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100596960
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)[nH]1
InChIInChI=1S/C23H26N4OS/c1-14(2)28-18-10-8-17(9-11-18)27-22(19-13-15(3)25-16(19)4)21(26-23(27)29)20-7-5-6-12-24-20/h5-14,21-22,25H,1-4H3,(H,26,29)/t21-,22-/m1/s1
InChIKeyLOEZPMODDABGIC-FGZHOGPDSA-N
XLogP4.99
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602901
5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243987
(4R,5S)-5-(5-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596598
(4R,5S)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598648
(4S,5R)-5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599011
(4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599909
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244010
1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224442
(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100600004
(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598597
(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598962
5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243995

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100596960) is (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)[nH]1.
What is the InChIKey of (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is LOEZPMODDABGIC-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-14(2)28-18-10-8-17(9-11-18)27-22(19-13-15(3)25-16(19)4)21(26-23(27)29)20-7-5-6-12-24-20/h5-14,21-22,25H,1-4H3,(H,26,29)/t21-,22-/m1/s1.
What are the key properties of (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 406.56 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100596960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).