1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C22H20BrN7S — CID 133182681

IUPAC1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-n1cnnc1
InChIInChI=1S/C22H20BrN7S/c1-14-11-18(15(2)30(14)28-12-25-26-13-28)21-20(19-5-3-4-10-24-19)27-22(31)29(21)17-8-6-16(23)7-9-17/h3-13,20-21H,1-2H3,(H,27,31)
InChIKeyVGRSFNRMDINXOW-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.34
Rot. Bonds4

About 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182681) has the molecular formula C22H20BrN7S and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133182681
Molecular FormulaC22H20BrN7S
Molecular Weight494.42 g/mol
Exact Mass493.07
IUPAC Name1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-n1cnnc1
InChIInChI=1S/C22H20BrN7S/c1-14-11-18(15(2)30(14)28-12-25-26-13-28)21-20(19-5-3-4-10-24-19)27-22(31)29(21)17-8-6-16(23)7-9-17/h3-13,20-21H,1-2H3,(H,27,31)
InChIKeyVGRSFNRMDINXOW-UHFFFAOYSA-N
XLogP4.34
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158559
1-(3-chloro-4-methoxyphenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224456
1-(4-bromophenyl)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182725
N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100535459
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156003
1-(4-bromophenyl)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182718
N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100647060
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158029
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244010
3-[3-[3-(4-bromophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 133182746
(4S,5S)-1-(4-bromo-3-methylphenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100506206
5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133157714

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133182681) is 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-n1cnnc1.
What is the InChIKey of 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is VGRSFNRMDINXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN7S/c1-14-11-18(15(2)30(14)28-12-25-26-13-28)21-20(19-5-3-4-10-24-19)27-22(31)29(21)17-8-6-16(23)7-9-17/h3-13,20-21H,1-2H3,(H,27,31).
What are the key properties of 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 494.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).