1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H30FN5S — CID 133223258

IUPAC1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C25H30FN5S/c1-17-15-21(18(2)31(17)20-10-7-9-19(26)16-20)24-23(22-11-5-6-12-27-22)28-25(32)30(24)14-8-13-29(3)4/h5-7,9-12,15-16,23-24H,8,13-14H2,1-4H3,(H,28,32)
InChIKeyVREOFFMBFIEJJX-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.55
Rot. Bonds7

About 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223258) has the molecular formula C25H30FN5S and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133223258
Molecular FormulaC25H30FN5S
Molecular Weight451.62 g/mol
Exact Mass451.22
IUPAC Name1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C25H30FN5S/c1-17-15-21(18(2)31(17)20-10-7-9-19(26)16-20)24-23(22-11-5-6-12-27-22)28-25(32)30(24)14-8-13-29(3)4/h5-7,9-12,15-16,23-24H,8,13-14H2,1-4H3,(H,28,32)
InChIKeyVREOFFMBFIEJJX-UHFFFAOYSA-N
XLogP4.55
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223269
1-[2-(dimethylamino)ethyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223412
N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100689705
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182085
3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100682231
methyl 3-[3-[3-[2-(dimethylamino)ethyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133223516
3-[(4R,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100715983
2-[3-[3-[3-(dimethylamino)propyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133223271
1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158429
5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221915
5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183214
1-(3-anilinopropyl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242086

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133223258) is 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is VREOFFMBFIEJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5S/c1-17-15-21(18(2)31(17)20-10-7-9-19(26)16-20)24-23(22-11-5-6-12-27-22)28-25(32)30(24)14-8-13-29(3)4/h5-7,9-12,15-16,23-24H,8,13-14H2,1-4H3,(H,28,32).
What are the key properties of 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 451.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).