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

C13H19BrN2S — CID 106479209

IUPAC5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)c(Br)c(C)[nH]2)C1
InChIInChI=1S/C13H19BrN2S/c1-3-9-5-4-6-10(7-9)12-15-8(2)11(14)13(17)16-12/h9-10H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyBHUYOZFCPXVUTH-UHFFFAOYSA-N
MW315.28 g/mol
LogP4.89
Rot. Bonds2

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

5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479209) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479209
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCC1CCCC(c2nc(=S)c(Br)c(C)[nH]2)C1
InChIInChI=1S/C13H19BrN2S/c1-3-9-5-4-6-10(7-9)12-15-8(2)11(14)13(17)16-12/h9-10H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyBHUYOZFCPXVUTH-UHFFFAOYSA-N
XLogP4.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.89
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-ethylcyclohexyl)-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-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479209) is 5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione is CCC1CCCC(c2nc(=S)c(Br)c(C)[nH]2)C1.
What is the InChIKey of 5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is BHUYOZFCPXVUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-3-9-5-4-6-10(7-9)12-15-8(2)11(14)13(17)16-12/h9-10H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 315.28 g/mol, XLogP of 4.89, 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-ethylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).