5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione

C11H17BrN2OS2 — CID 106480711

IUPAC5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSCC(C)C)nc(=S)c1Br
InChIInChI=1S/C11H17BrN2OS2/c1-7(2)5-17-6-9-13-8(4-15-3)10(12)11(16)14-9/h7H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyRVFSREDXNNYAIJ-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.94
Rot. Bonds6

About 5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106480711) has the molecular formula C11H17BrN2OS2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106480711
Molecular FormulaC11H17BrN2OS2
Molecular Weight337.31 g/mol
Exact Mass336.00
IUPAC Name5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSCC(C)C)nc(=S)c1Br
InChIInChI=1S/C11H17BrN2OS2/c1-7(2)5-17-6-9-13-8(4-15-3)10(12)11(16)14-9/h7H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyRVFSREDXNNYAIJ-UHFFFAOYSA-N
XLogP3.94
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.94
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-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106480711) is 5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CSCC(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is RVFSREDXNNYAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS2/c1-7(2)5-17-6-9-13-8(4-15-3)10(12)11(16)14-9/h7H,4-6H2,1-3H3,(H,13,14,16).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 337.31 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).