5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione

C11H9BrN2S — CID 106479091

IUPAC5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ccccc2)nc(=S)c1Br
InChIInChI=1S/C11H9BrN2S/c1-7-9(12)11(15)14-10(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14,15)
InChIKeyAHVKINVUNVCEKI-UHFFFAOYSA-N
MW281.18 g/mol
LogP3.88
Rot. Bonds1

About 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione (PubChem CID 106479091) has the molecular formula C11H9BrN2S and a molecular weight of 281.18 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
PubChem CID106479091
Molecular FormulaC11H9BrN2S
Molecular Weight281.18 g/mol
Exact Mass279.97
IUPAC Name5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ccccc2)nc(=S)c1Br
InChIInChI=1S/C11H9BrN2S/c1-7-9(12)11(15)14-10(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14,15)
InChIKeyAHVKINVUNVCEKI-UHFFFAOYSA-N
XLogP3.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-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-6-methyl-2-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione (CID 106479091) is 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione is Cc1[nH]c(-c2ccccc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione?
The InChIKey is AHVKINVUNVCEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2S/c1-7-9(12)11(15)14-10(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14,15).
What are the key properties of 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione has a molecular weight of 281.18 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).