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

C9H13BrN2OS2 — CID 106480749

IUPAC5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C9H13BrN2OS2/c1-3-15-5-7-11-6(4-13-2)8(10)9(14)12-7/h3-5H2,1-2H3,(H,11,12,14)
InChIKeyBIVLWOORDZITJY-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.30
Rot. Bonds5

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

5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480749) has the molecular formula C9H13BrN2OS2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480749
Molecular FormulaC9H13BrN2OS2
Molecular Weight309.25 g/mol
Exact Mass307.97
IUPAC Name5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)c(Br)c(COC)[nH]1
InChIInChI=1S/C9H13BrN2OS2/c1-3-15-5-7-11-6(4-13-2)8(10)9(14)12-7/h3-5H2,1-2H3,(H,11,12,14)
InChIKeyBIVLWOORDZITJY-UHFFFAOYSA-N
XLogP3.30
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.30
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-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480749) is 5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCSCc1nc(=S)c(Br)c(COC)[nH]1.
What is the InChIKey of 5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is BIVLWOORDZITJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS2/c1-3-15-5-7-11-6(4-13-2)8(10)9(14)12-7/h3-5H2,1-2H3,(H,11,12,14).
What are the key properties of 5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 309.25 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).