5-bromo-3,4-dimethyl-1H-pyridine-2-thione

C7H8BrNS — CID 130012652

IUPAC5-bromo-3,4-dimethyl-1H-pyridine-2-thione
SMILESCc1c(Br)c[nH]c(=S)c1C
InChIInChI=1S/C7H8BrNS/c1-4-5(2)7(10)9-3-6(4)8/h3H,1-2H3,(H,9,10)
InChIKeyXMRVECYNTDXBMG-UHFFFAOYSA-N
MW218.12 g/mol
LogP3.12
Rot. Bonds

About 5-bromo-3,4-dimethyl-1H-pyridine-2-thione

5-bromo-3,4-dimethyl-1H-pyridine-2-thione (PubChem CID 130012652) has the molecular formula C7H8BrNS and a molecular weight of 218.12 g/mol. Its IUPAC name is 5-bromo-3,4-dimethyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-bromo-3,4-dimethyl-1H-pyridine-2-thione
PubChem CID130012652
Molecular FormulaC7H8BrNS
Molecular Weight218.12 g/mol
Exact Mass216.96
IUPAC Name5-bromo-3,4-dimethyl-1H-pyridine-2-thione
SMILESCc1c(Br)c[nH]c(=S)c1C
InChIInChI=1S/C7H8BrNS/c1-4-5(2)7(10)9-3-6(4)8/h3H,1-2H3,(H,9,10)
InChIKeyXMRVECYNTDXBMG-UHFFFAOYSA-N
XLogP3.12
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-3,4-dimethyl-1H-pyridine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-dimethyl-1H-pyridine-2-thione?
The IUPAC name of 5-bromo-3,4-dimethyl-1H-pyridine-2-thione (CID 130012652) is 5-bromo-3,4-dimethyl-1H-pyridine-2-thione.
What is the SMILES notation for 5-bromo-3,4-dimethyl-1H-pyridine-2-thione?
The canonical SMILES for 5-bromo-3,4-dimethyl-1H-pyridine-2-thione is Cc1c(Br)c[nH]c(=S)c1C.
What is the InChIKey of 5-bromo-3,4-dimethyl-1H-pyridine-2-thione?
The InChIKey is XMRVECYNTDXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNS/c1-4-5(2)7(10)9-3-6(4)8/h3H,1-2H3,(H,9,10).
What are the key properties of 5-bromo-3,4-dimethyl-1H-pyridine-2-thione?
5-bromo-3,4-dimethyl-1H-pyridine-2-thione has a molecular weight of 218.12 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-dimethyl-1H-pyridine-2-thione is sourced from PubChem (CID 130012652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).