5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione

C10H13BrN2S — CID 106478973

IUPAC5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCC2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2S/c1-6-8(11)10(14)13-9(12-6)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,12,13,14)
InChIKeyXWHDAVBRNBXDDD-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.87
Rot. Bonds1

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

5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106478973) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106478973
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCC2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2S/c1-6-8(11)10(14)13-9(12-6)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,12,13,14)
InChIKeyXWHDAVBRNBXDDD-UHFFFAOYSA-N
XLogP3.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.87
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-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione (CID 106478973) is 5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is XWHDAVBRNBXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-6-8(11)10(14)13-9(12-6)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-cyclopentyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 273.20 g/mol, XLogP of 3.87, 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-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).