3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione

C8H6BrN3S — CID 10515215

IUPAC3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1ccc(Br)cn1
InChIInChI=1S/C8H6BrN3S/c9-6-1-2-7(11-5-6)12-4-3-10-8(12)13/h1-5H,(H,10,13)
InChIKeyUWUSGZIIZAXQAW-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.69
Rot. Bonds1

About 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione

3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione (PubChem CID 10515215) has the molecular formula C8H6BrN3S and a molecular weight of 256.13 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione
PubChem CID10515215
Molecular FormulaC8H6BrN3S
Molecular Weight256.13 g/mol
Exact Mass254.95
IUPAC Name3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1ccc(Br)cn1
InChIInChI=1S/C8H6BrN3S/c9-6-1-2-7(11-5-6)12-4-3-10-8(12)13/h1-5H,(H,10,13)
InChIKeyUWUSGZIIZAXQAW-UHFFFAOYSA-N
XLogP2.69
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione (CID 10515215) is 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione is S=c1[nH]ccn1-c1ccc(Br)cn1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione?
The InChIKey is UWUSGZIIZAXQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3S/c9-6-1-2-7(11-5-6)12-4-3-10-8(12)13/h1-5H,(H,10,13).
What are the key properties of 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione?
3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione has a molecular weight of 256.13 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-1H-imidazole-2-thione is sourced from PubChem (CID 10515215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).