1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

C28H28N6OS — CID 133156646

IUPAC1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESS=C1NC(c2ccccn2)C(c2cccn2Cc2cccnc2)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H28N6OS/c36-28-31-26(24-6-1-2-13-30-24)27(25-7-4-14-33(25)20-21-5-3-12-29-19-21)34(28)23-10-8-22(9-11-23)32-15-17-35-18-16-32/h1-14,19,26-27H,15-18,20H2,(H,31,36)
InChIKeyTUWIBTIHJNOFOV-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.34
Rot. Bonds6

About 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (PubChem CID 133156646) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
PubChem CID133156646
Molecular FormulaC28H28N6OS
Molecular Weight496.64 g/mol
Exact Mass496.20
IUPAC Name1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESS=C1NC(c2ccccn2)C(c2cccn2Cc2cccnc2)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H28N6OS/c36-28-31-26(24-6-1-2-13-30-24)27(25-7-4-14-33(25)20-21-5-3-12-29-19-21)34(28)23-10-8-22(9-11-23)32-15-17-35-18-16-32/h1-14,19,26-27H,15-18,20H2,(H,31,36)
InChIKeyTUWIBTIHJNOFOV-UHFFFAOYSA-N
XLogP4.34
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156475
1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133244141
(4R,5S)-5-(1-methylpyrrol-2-yl)-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 54776406
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133157158
1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133181898
N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100637207
N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591808
1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133222217
1-(4-hydroxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133156281
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 100529622
1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156227
1-(4-hydroxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156310

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The IUPAC name of 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (CID 133156646) is 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.
What is the SMILES notation for 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The canonical SMILES for 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2cccn2Cc2cccnc2)N1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The InChIKey is TUWIBTIHJNOFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6OS/c36-28-31-26(24-6-1-2-13-30-24)27(25-7-4-14-33(25)20-21-5-3-12-29-19-21)34(28)23-10-8-22(9-11-23)32-15-17-35-18-16-32/h1-14,19,26-27H,15-18,20H2,(H,31,36).
What are the key properties of 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione has a molecular weight of 496.64 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 133156646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).