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

C7H9BrN2O2S2 — CID 106479062

IUPAC5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CS(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C7H9BrN2O2S2/c1-4-6(8)7(13)10-5(9-4)3-14(2,11)12/h3H2,1-2H3,(H,9,10,13)
InChIKeyMCRFBTMNEGVKPG-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.75
Rot. Bonds2

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

5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106479062) has the molecular formula C7H9BrN2O2S2 and a molecular weight of 297.20 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
PubChem CID106479062
Molecular FormulaC7H9BrN2O2S2
Molecular Weight297.20 g/mol
Exact Mass295.93
IUPAC Name5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CS(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C7H9BrN2O2S2/c1-4-6(8)7(13)10-5(9-4)3-14(2,11)12/h3H2,1-2H3,(H,9,10,13)
InChIKeyMCRFBTMNEGVKPG-UHFFFAOYSA-N
XLogP1.75
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106475638
5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476662
5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106476678
5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106479078
5-bromo-6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479203
5-bromo-2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479316
5-bromo-2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479333
5-bromo-6-tert-butyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106479593
5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106479816
5-bromo-6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106479835
5-bromo-2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480079
5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480095

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (CID 106479062) is 5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CS(C)(=O)=O)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is MCRFBTMNEGVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S2/c1-4-6(8)7(13)10-5(9-4)3-14(2,11)12/h3H2,1-2H3,(H,9,10,13).
What are the key properties of 5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 297.20 g/mol, XLogP of 1.75, 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-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).