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

C10H13BrN2S — CID 106482041

IUPAC5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C10H13BrN2S/c1-6-12-9(7-4-2-3-5-7)8(11)10(14)13-6/h7H,2-5H2,1H3,(H,12,13,14)
InChIKeyYJKUDZSXGCOUCS-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.87
Rot. Bonds1

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

5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione (PubChem CID 106482041) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione
PubChem CID106482041
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C10H13BrN2S/c1-6-12-9(7-4-2-3-5-7)8(11)10(14)13-6/h7H,2-5H2,1H3,(H,12,13,14)
InChIKeyYJKUDZSXGCOUCS-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-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione (CID 106482041) is 5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione is Cc1nc(=S)c(Br)c(C2CCCC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is YJKUDZSXGCOUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-6-12-9(7-4-2-3-5-7)8(11)10(14)13-6/h7H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-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-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).