5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione

C13H13BrN2OS — CID 106479732

IUPAC5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ccc(OC)cc2)nc(=S)c1Br
InChIInChI=1S/C13H13BrN2OS/c1-3-10-11(14)13(18)16-12(15-10)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,15,16,18)
InChIKeyVJFUJUJWKOPPND-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.14
Rot. Bonds3

About 5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione (PubChem CID 106479732) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
PubChem CID106479732
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2ccc(OC)cc2)nc(=S)c1Br
InChIInChI=1S/C13H13BrN2OS/c1-3-10-11(14)13(18)16-12(15-10)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,15,16,18)
InChIKeyVJFUJUJWKOPPND-UHFFFAOYSA-N
XLogP4.14
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.14
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-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione (CID 106479732) is 5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione is CCc1[nH]c(-c2ccc(OC)cc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione?
The InChIKey is VJFUJUJWKOPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-3-10-11(14)13(18)16-12(15-10)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,15,16,18).
What are the key properties of 5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione has a molecular weight of 325.23 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).