2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione

C11H10BrN3S — CID 106476257

IUPAC2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2cncc(Br)c2)[nH]1
InChIInChI=1S/C11H10BrN3S/c1-2-9-4-10(16)15-11(14-9)7-3-8(12)6-13-5-7/h3-6H,2H2,1H3,(H,14,15,16)
InChIKeyTWYYLRMRHCYBHA-UHFFFAOYSA-N
MW296.19 g/mol
LogP3.53
Rot. Bonds2

About 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione

2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476257) has the molecular formula C11H10BrN3S and a molecular weight of 296.19 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476257
Molecular FormulaC11H10BrN3S
Molecular Weight296.19 g/mol
Exact Mass294.98
IUPAC Name2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2cncc(Br)c2)[nH]1
InChIInChI=1S/C11H10BrN3S/c1-2-9-4-10(16)15-11(14-9)7-3-8(12)6-13-5-7/h3-6H,2H2,1H3,(H,14,15,16)
InChIKeyTWYYLRMRHCYBHA-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-3-pyridinyl)-6-ethyl-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 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476257) is 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(-c2cncc(Br)c2)[nH]1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is TWYYLRMRHCYBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3S/c1-2-9-4-10(16)15-11(14-9)7-3-8(12)6-13-5-7/h3-6H,2H2,1H3,(H,14,15,16).
What are the key properties of 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione?
2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 296.19 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).