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

C11H15BrN2OS2 — CID 106480598

IUPAC5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CCCCS2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2OS2/c1-15-6-7-9(12)11(16)14-10(13-7)8-4-2-3-5-17-8/h8H,2-6H2,1H3,(H,13,14,16)
InChIKeyYIWYDDBNCUMHAS-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.01
Rot. Bonds3

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

5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106480598) has the molecular formula C11H15BrN2OS2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106480598
Molecular FormulaC11H15BrN2OS2
Molecular Weight335.29 g/mol
Exact Mass333.98
IUPAC Name5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CCCCS2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2OS2/c1-15-6-7-9(12)11(16)14-10(13-7)8-4-2-3-5-17-8/h8H,2-6H2,1H3,(H,13,14,16)
InChIKeyYIWYDDBNCUMHAS-UHFFFAOYSA-N
XLogP4.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.01
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-(thian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione (CID 106480598) is 5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2CCCCS2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is YIWYDDBNCUMHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS2/c1-15-6-7-9(12)11(16)14-10(13-7)8-4-2-3-5-17-8/h8H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(thian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 335.29 g/mol, XLogP of 4.01, 3 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-(thian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).