5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione

C12H17BrN2S — CID 106479171

IUPAC5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1CCC(c2nc(=S)c(Br)c(C)[nH]2)C1
InChIInChI=1S/C12H17BrN2S/c1-3-8-4-5-9(6-8)11-14-7(2)10(13)12(16)15-11/h8-9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyXZBCXEXTTNPBNL-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.50
Rot. Bonds2

About 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479171) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479171
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1CCC(c2nc(=S)c(Br)c(C)[nH]2)C1
InChIInChI=1S/C12H17BrN2S/c1-3-8-4-5-9(6-8)11-14-7(2)10(13)12(16)15-11/h8-9H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyXZBCXEXTTNPBNL-UHFFFAOYSA-N
XLogP4.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-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-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479171) is 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione is CCC1CCC(c2nc(=S)c(Br)c(C)[nH]2)C1.
What is the InChIKey of 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is XZBCXEXTTNPBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-3-8-4-5-9(6-8)11-14-7(2)10(13)12(16)15-11/h8-9H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 301.25 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).