5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione

C6H7BrN2OS — CID 106480615

IUPAC5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]cnc(=S)c1Br
InChIInChI=1S/C6H7BrN2OS/c1-10-2-4-5(7)6(11)9-3-8-4/h3H,2H2,1H3,(H,8,9,11)
InChIKeySJTKVCPHXVSLLR-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.05
Rot. Bonds2

About 5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480615) has the molecular formula C6H7BrN2OS and a molecular weight of 235.11 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480615
Molecular FormulaC6H7BrN2OS
Molecular Weight235.11 g/mol
Exact Mass233.95
IUPAC Name5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]cnc(=S)c1Br
InChIInChI=1S/C6H7BrN2OS/c1-10-2-4-5(7)6(11)9-3-8-4/h3H,2H2,1H3,(H,8,9,11)
InChIKeySJTKVCPHXVSLLR-UHFFFAOYSA-N
XLogP2.05
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.05
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-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480615) is 5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]cnc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is SJTKVCPHXVSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2OS/c1-10-2-4-5(7)6(11)9-3-8-4/h3H,2H2,1H3,(H,8,9,11).
What are the key properties of 5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 235.11 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).