1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C27H33N5S — CID 133242172

IUPAC1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1NC(c2ccccn2)C(c2ccn(C3CCCCC3)c2)N1CCCNc1ccccc1
InChIInChI=1S/C27H33N5S/c33-27-30-25(24-14-7-8-16-29-24)26(21-15-19-31(20-21)23-12-5-2-6-13-23)32(27)18-9-17-28-22-10-3-1-4-11-22/h1,3-4,7-8,10-11,14-16,19-20,23,25-26,28H,2,5-6,9,12-13,17-18H2,(H,30,33)
InChIKeyVFDZRDHGBWXYTR-UHFFFAOYSA-N
MW459.66 g/mol
LogP5.86
Rot. Bonds8

About 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133242172) has the molecular formula C27H33N5S and a molecular weight of 459.66 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133242172
Molecular FormulaC27H33N5S
Molecular Weight459.66 g/mol
Exact Mass459.25
IUPAC Name1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1NC(c2ccccn2)C(c2ccn(C3CCCCC3)c2)N1CCCNc1ccccc1
InChIInChI=1S/C27H33N5S/c33-27-30-25(24-14-7-8-16-29-24)26(21-15-19-31(20-21)23-12-5-2-6-13-23)32(27)18-9-17-28-22-10-3-1-4-11-22/h1,3-4,7-8,10-11,14-16,19-20,23,25-26,28H,2,5-6,9,12-13,17-18H2,(H,30,33)
InChIKeyVFDZRDHGBWXYTR-UHFFFAOYSA-N
XLogP5.86
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-cyclopentylpyrrol-3-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222002
5-(1-cyclopentylpyrrol-3-yl)-1-ethyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221663
(4R,5S)-1-cyclopentyl-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100527705
3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100686250
3-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100701190
(4S,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)imidazolidine-2-thione
CID 100528642
3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 133197844
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 100528402
(4R,5R)-1-(3-anilinopropyl)-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100528346
(4R,5S)-1-(3-anilinopropyl)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100528883
5-(1-cyclohexylpyrrol-3-yl)-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221834
3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100707490

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133242172) is 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2ccn(C3CCCCC3)c2)N1CCCNc1ccccc1.
What is the InChIKey of 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is VFDZRDHGBWXYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5S/c33-27-30-25(24-14-7-8-16-29-24)26(21-15-19-31(20-21)23-12-5-2-6-13-23)32(27)18-9-17-28-22-10-3-1-4-11-22/h1,3-4,7-8,10-11,14-16,19-20,23,25-26,28H,2,5-6,9,12-13,17-18H2,(H,30,33).
What are the key properties of 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?
1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 459.66 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133242172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).