5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione

C8H9BrN2S — CID 106480933

IUPAC5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCC2)ncc1Br
InChIInChI=1S/C8H9BrN2S/c9-6-4-10-7(11-8(6)12)5-2-1-3-5/h4-5H,1-3H2,(H,10,11,12)
InChIKeyPFJMBQVSVJYUOC-UHFFFAOYSA-N
MW245.14 g/mol
LogP3.17
Rot. Bonds1

About 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione

5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione (PubChem CID 106480933) has the molecular formula C8H9BrN2S and a molecular weight of 245.14 g/mol. Its IUPAC name is 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione
PubChem CID106480933
Molecular FormulaC8H9BrN2S
Molecular Weight245.14 g/mol
Exact Mass243.97
IUPAC Name5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCC2)ncc1Br
InChIInChI=1S/C8H9BrN2S/c9-6-4-10-7(11-8(6)12)5-2-1-3-5/h4-5H,1-3H2,(H,10,11,12)
InChIKeyPFJMBQVSVJYUOC-UHFFFAOYSA-N
XLogP3.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione (CID 106480933) is 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione is S=c1[nH]c(C2CCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione?
The InChIKey is PFJMBQVSVJYUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2S/c9-6-4-10-7(11-8(6)12)5-2-1-3-5/h4-5H,1-3H2,(H,10,11,12).
What are the key properties of 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione?
5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione has a molecular weight of 245.14 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclobutyl-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).