5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione

C12H17BrN2OS — CID 106480989

IUPAC5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCOC1(c2ncc(Br)c(=S)[nH]2)CCCC(C)C1
InChIInChI=1S/C12H17BrN2OS/c1-8-4-3-5-12(6-8,16-2)11-14-7-9(13)10(17)15-11/h7-8H,3-6H2,1-2H3,(H,14,15,17)
InChIKeyZRXLAFUJJVTILJ-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.95
Rot. Bonds2

About 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione

5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione (PubChem CID 106480989) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione
PubChem CID106480989
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCOC1(c2ncc(Br)c(=S)[nH]2)CCCC(C)C1
InChIInChI=1S/C12H17BrN2OS/c1-8-4-3-5-12(6-8,16-2)11-14-7-9(13)10(17)15-11/h7-8H,3-6H2,1-2H3,(H,14,15,17)
InChIKeyZRXLAFUJJVTILJ-UHFFFAOYSA-N
XLogP3.95
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-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-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione (CID 106480989) is 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione is COC1(c2ncc(Br)c(=S)[nH]2)CCCC(C)C1.
What is the InChIKey of 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione?
The InChIKey is ZRXLAFUJJVTILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-8-4-3-5-12(6-8,16-2)11-14-7-9(13)10(17)15-11/h7-8H,3-6H2,1-2H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione?
5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione has a molecular weight of 317.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).