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

C11H17BrN2OS2 — CID 106480625

IUPAC5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSC(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C11H17BrN2OS2/c1-11(2,3)17-6-8-13-7(5-15-4)9(12)10(16)14-8/h5-6H2,1-4H3,(H,13,14,16)
InChIKeyDAHHLXQVUVEKGG-UHFFFAOYSA-N
MW337.31 g/mol
LogP4.08
Rot. Bonds4

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

5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480625) has the molecular formula C11H17BrN2OS2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480625
Molecular FormulaC11H17BrN2OS2
Molecular Weight337.31 g/mol
Exact Mass336.00
IUPAC Name5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSC(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C11H17BrN2OS2/c1-11(2,3)17-6-8-13-7(5-15-4)9(12)10(16)14-8/h5-6H2,1-4H3,(H,13,14,16)
InChIKeyDAHHLXQVUVEKGG-UHFFFAOYSA-N
XLogP4.08
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.08
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-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480625) is 5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CSC(C)(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is DAHHLXQVUVEKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS2/c1-11(2,3)17-6-8-13-7(5-15-4)9(12)10(16)14-8/h5-6H2,1-4H3,(H,13,14,16).
What are the key properties of 5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 337.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(tert-butylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).