5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

C8H11BrN2O2S2 — CID 106479078

IUPAC5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C8H11BrN2O2S2/c1-4-6(9)8(14)11-7(10-4)5(2)15(3,12)13/h5H,1-3H3,(H,10,11,14)
InChIKeyNQPKGQCKLPRYHI-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.32
Rot. Bonds2

About 5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (PubChem CID 106479078) has the molecular formula C8H11BrN2O2S2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
PubChem CID106479078
Molecular FormulaC8H11BrN2O2S2
Molecular Weight311.23 g/mol
Exact Mass309.94
IUPAC Name5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C8H11BrN2O2S2/c1-4-6(9)8(14)11-7(10-4)5(2)15(3,12)13/h5H,1-3H3,(H,10,11,14)
InChIKeyNQPKGQCKLPRYHI-UHFFFAOYSA-N
XLogP2.32
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (CID 106479078) is 5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The InChIKey is NQPKGQCKLPRYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S2/c1-4-6(9)8(14)11-7(10-4)5(2)15(3,12)13/h5H,1-3H3,(H,10,11,14).
What are the key properties of 5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione has a molecular weight of 311.23 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).