5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione

C10H13BrN2S — CID 106480894

IUPAC5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione
SMILESCC1CCC(c2ncc(Br)c(=S)[nH]2)C1
InChIInChI=1S/C10H13BrN2S/c1-6-2-3-7(4-6)9-12-5-8(11)10(14)13-9/h5-7H,2-4H2,1H3,(H,12,13,14)
InChIKeyLGADOBRHQKNNHN-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.81
Rot. Bonds1

About 5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione

5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione (PubChem CID 106480894) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione
PubChem CID106480894
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione
SMILESCC1CCC(c2ncc(Br)c(=S)[nH]2)C1
InChIInChI=1S/C10H13BrN2S/c1-6-2-3-7(4-6)9-12-5-8(11)10(14)13-9/h5-7H,2-4H2,1H3,(H,12,13,14)
InChIKeyLGADOBRHQKNNHN-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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-(3-methylcyclopentyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione (CID 106480894) is 5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione is CC1CCC(c2ncc(Br)c(=S)[nH]2)C1.
What is the InChIKey of 5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione?
The InChIKey is LGADOBRHQKNNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-6-2-3-7(4-6)9-12-5-8(11)10(14)13-9/h5-7H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione?
5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione has a molecular weight of 273.20 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylcyclopentyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).