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

C22H25N5S — CID 133222217

IUPAC1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1cccnc1
InChIInChI=1S/C22H25N5S/c1-2-3-14-27-21(20(25-22(27)28)18-9-4-5-12-24-18)19-10-7-13-26(19)16-17-8-6-11-23-15-17/h4-13,15,20-21H,2-3,14,16H2,1H3,(H,25,28)
InChIKeyWRAZWVHLHBONDO-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.10
Rot. Bonds7

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

1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (PubChem CID 133222217) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
PubChem CID133222217
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1cccnc1
InChIInChI=1S/C22H25N5S/c1-2-3-14-27-21(20(25-22(27)28)18-9-4-5-12-24-18)19-10-7-13-26(19)16-17-8-6-11-23-15-17/h4-13,15,20-21H,2-3,14,16H2,1H3,(H,25,28)
InChIKeyWRAZWVHLHBONDO-UHFFFAOYSA-N
XLogP4.10
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.10
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

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)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 100529622
1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222200
N-(4-fluorophenyl)-3-[4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208776
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-[4-(dimethylamino)phenyl]-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156475
1-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156646
1-butyl-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222218
1-(4-cyclopentyloxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133244141
1-[3-(dimethylamino)propyl]-5-(1-methylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223297
5-(1-ethylpyrrol-2-yl)-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223179

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The IUPAC name of 1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (CID 133222217) is 1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.
What is the SMILES notation for 1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The canonical SMILES for 1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is CCCCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1cccnc1.
What is the InChIKey of 1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The InChIKey is WRAZWVHLHBONDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-2-3-14-27-21(20(25-22(27)28)18-9-4-5-12-24-18)19-10-7-13-26(19)16-17-8-6-11-23-15-17/h4-13,15,20-21H,2-3,14,16H2,1H3,(H,25,28).
What are the key properties of 1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione has a molecular weight of 391.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 133222217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).