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

C9H11BrN2S — CID 106480762

IUPAC5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCCC2)ncc1Br
InChIInChI=1S/C9H11BrN2S/c10-7-5-11-8(12-9(7)13)6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyVRAYSGXEHNRYNX-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.56
Rot. Bonds1

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

5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione (PubChem CID 106480762) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione
PubChem CID106480762
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione
SMILESS=c1[nH]c(C2CCCC2)ncc1Br
InChIInChI=1S/C9H11BrN2S/c10-7-5-11-8(12-9(7)13)6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyVRAYSGXEHNRYNX-UHFFFAOYSA-N
XLogP3.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.56
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-cyclopentyl-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione (CID 106480762) is 5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione is S=c1[nH]c(C2CCCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione?
The InChIKey is VRAYSGXEHNRYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c10-7-5-11-8(12-9(7)13)6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12,13).
What are the key properties of 5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione?
5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione has a molecular weight of 259.17 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclopentyl-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).