3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C8H10Br2N2OS — CID 138454379

IUPAC3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(=O)n(CC(Br)CBr)c(=S)[nH]1
InChIInChI=1S/C8H10Br2N2OS/c1-5-2-7(13)12(8(14)11-5)4-6(10)3-9/h2,6H,3-4H2,1H3,(H,11,14)
InChIKeyOEEQVZFVYAIVFX-UHFFFAOYSA-N
MW342.06 g/mol
LogP2.37
Rot. Bonds3

About 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 138454379) has the molecular formula C8H10Br2N2OS and a molecular weight of 342.06 g/mol. Its IUPAC name is 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID138454379
Molecular FormulaC8H10Br2N2OS
Molecular Weight342.06 g/mol
Exact Mass339.89
IUPAC Name3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(=O)n(CC(Br)CBr)c(=S)[nH]1
InChIInChI=1S/C8H10Br2N2OS/c1-5-2-7(13)12(8(14)11-5)4-6(10)3-9/h2,6H,3-4H2,1H3,(H,11,14)
InChIKeyOEEQVZFVYAIVFX-UHFFFAOYSA-N
XLogP2.37
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.06
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 138454379) is 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cc(=O)n(CC(Br)CBr)c(=S)[nH]1.
What is the InChIKey of 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is OEEQVZFVYAIVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br2N2OS/c1-5-2-7(13)12(8(14)11-5)4-6(10)3-9/h2,6H,3-4H2,1H3,(H,11,14).
What are the key properties of 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 342.06 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dibromopropyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 138454379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).