5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione

C5H5BrN2S2 — CID 3671213

IUPAC5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione
SMILESCSc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C5H5BrN2S2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
InChIKeyZLJGWRQGNGPMBV-UHFFFAOYSA-N
MW237.15 g/mol
LogP2.62
Rot. Bonds1

About 5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione

5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione (PubChem CID 3671213) has the molecular formula C5H5BrN2S2 and a molecular weight of 237.15 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione
PubChem CID3671213
Molecular FormulaC5H5BrN2S2
Molecular Weight237.15 g/mol
Exact Mass235.91
IUPAC Name5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione
SMILESCSc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C5H5BrN2S2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
InChIKeyZLJGWRQGNGPMBV-UHFFFAOYSA-N
XLogP2.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylsulfanyl-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione (CID 3671213) is 5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione is CSc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione?
The InChIKey is ZLJGWRQGNGPMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2S2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9).
What are the key properties of 5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione?
5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione has a molecular weight of 237.15 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-1H-pyrimidine-6-thione is sourced from PubChem (CID 3671213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).