3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

C22H21BrN4OS2 — CID 133209572

IUPAC3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cc(Br)cs1
InChIInChI=1S/C22H21BrN4OS2/c1-14-6-2-3-7-16(14)25-19(28)9-11-27-21(18-12-15(23)13-30-18)20(26-22(27)29)17-8-4-5-10-24-17/h2-8,10,12-13,20-21H,9,11H2,1H3,(H,25,28)(H,26,29)
InChIKeyLLJCNQLTKXPWTQ-UHFFFAOYSA-N
MW501.48 g/mol
LogP5.22
Rot. Bonds6

About 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (PubChem CID 133209572) has the molecular formula C22H21BrN4OS2 and a molecular weight of 501.48 g/mol. Its IUPAC name is 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
PubChem CID133209572
Molecular FormulaC22H21BrN4OS2
Molecular Weight501.48 g/mol
Exact Mass500.03
IUPAC Name3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cc(Br)cs1
InChIInChI=1S/C22H21BrN4OS2/c1-14-6-2-3-7-16(14)25-19(28)9-11-27-21(18-12-15(23)13-30-18)20(26-22(27)29)17-8-4-5-10-24-17/h2-8,10,12-13,20-21H,9,11H2,1H3,(H,25,28)(H,26,29)
InChIKeyLLJCNQLTKXPWTQ-UHFFFAOYSA-N
XLogP5.22
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100726839
3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133218499
3-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100708319
3-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100708326
N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100720073
N-(2-methylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100720090
3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100720199
3-[(4S,5S)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100702166
N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
CID 100721711
N-(2-methylphenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100725964
N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133209676
3-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209646

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (CID 133209572) is 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cc(Br)cs1.
What is the InChIKey of 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?
The InChIKey is LLJCNQLTKXPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4OS2/c1-14-6-2-3-7-16(14)25-19(28)9-11-27-21(18-12-15(23)13-30-18)20(26-22(27)29)17-8-4-5-10-24-17/h2-8,10,12-13,20-21H,9,11H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?
3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 501.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 133209572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).