(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

C27H28N6S — CID 100529622

IUPAC(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESS=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1CCCNc1ccccc1
InChIInChI=1S/C27H28N6S/c34-27-31-25(23-12-4-5-15-30-23)26(33(27)18-8-16-29-22-10-2-1-3-11-22)24-13-7-17-32(24)20-21-9-6-14-28-19-21/h1-7,9-15,17,19,25-26,29H,8,16,18,20H2,(H,31,34)/t25-,26+/m0/s1
InChIKeyDKUVQKNYCXCASP-IZZNHLLZSA-N
MW468.63 g/mol
LogP4.80
Rot. Bonds9

About (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (PubChem CID 100529622) has the molecular formula C27H28N6S and a molecular weight of 468.63 g/mol. Its IUPAC name is (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
PubChem CID100529622
Molecular FormulaC27H28N6S
Molecular Weight468.63 g/mol
Exact Mass468.21
IUPAC Name(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESS=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1CCCNc1ccccc1
InChIInChI=1S/C27H28N6S/c34-27-31-25(23-12-4-5-15-30-23)26(33(27)18-8-16-29-22-10-2-1-3-11-22)24-13-7-17-32(24)20-21-9-6-14-28-19-21/h1-7,9-15,17,19,25-26,29H,8,16,18,20H2,(H,31,34)/t25-,26+/m0/s1
InChIKeyDKUVQKNYCXCASP-IZZNHLLZSA-N
XLogP4.80
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133222217
1-(2-hydroxyethyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133181898
(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100529801
N-(4-fluorophenyl)-3-[4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208776
(4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532267
(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081578
(4S,5S)-1-(3-anilinopropyl)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100529775
1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242126
(4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100532064
N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100728005
N-naphthalen-1-yl-3-[4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133197727
1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242048

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (CID 100529622) is (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1CCCNc1ccccc1.
What is the InChIKey of (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The InChIKey is DKUVQKNYCXCASP-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H28N6S/c34-27-31-25(23-12-4-5-15-30-23)26(33(27)18-8-16-29-22-10-2-1-3-11-22)24-13-7-17-32(24)20-21-9-6-14-28-19-21/h1-7,9-15,17,19,25-26,29H,8,16,18,20H2,(H,31,34)/t25-,26+/m0/s1.
What are the key properties of (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
(4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione has a molecular weight of 468.63 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(3-anilinopropyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 100529622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).