5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione

C13H19BrN2S — CID 106482043

IUPAC5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C13H19BrN2S/c1-13(2,3)12-15-10(8-6-4-5-7-8)9(14)11(17)16-12/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyLCARTKXYWLZKPU-UHFFFAOYSA-N
MW315.28 g/mol
LogP4.86
Rot. Bonds1

About 5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione

5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione (PubChem CID 106482043) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione
PubChem CID106482043
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C13H19BrN2S/c1-13(2,3)12-15-10(8-6-4-5-7-8)9(14)11(17)16-12/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyLCARTKXYWLZKPU-UHFFFAOYSA-N
XLogP4.86
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.86
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-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione (CID 106482043) is 5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione is CC(C)(C)c1nc(=S)c(Br)c(C2CCCC2)[nH]1.
What is the InChIKey of 5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione?
The InChIKey is LCARTKXYWLZKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-13(2,3)12-15-10(8-6-4-5-7-8)9(14)11(17)16-12/h8H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione?
5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione has a molecular weight of 315.28 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-6-cyclopentyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).