5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione

C13H13BrN2S2 — CID 106479217

IUPAC5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
SMILESCc1ccc(SCc2nc(=S)c(Br)c(C)[nH]2)cc1
InChIInChI=1S/C13H13BrN2S2/c1-8-3-5-10(6-4-8)18-7-11-15-9(2)12(14)13(17)16-11/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyQUJLZHQODBCHLA-UHFFFAOYSA-N
MW341.30 g/mol
LogP4.81
Rot. Bonds3

About 5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione (PubChem CID 106479217) has the molecular formula C13H13BrN2S2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
PubChem CID106479217
Molecular FormulaC13H13BrN2S2
Molecular Weight341.30 g/mol
Exact Mass339.97
IUPAC Name5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
SMILESCc1ccc(SCc2nc(=S)c(Br)c(C)[nH]2)cc1
InChIInChI=1S/C13H13BrN2S2/c1-8-3-5-10(6-4-8)18-7-11-15-9(2)12(14)13(17)16-11/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyQUJLZHQODBCHLA-UHFFFAOYSA-N
XLogP4.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 54.81
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-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione (CID 106479217) is 5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione is Cc1ccc(SCc2nc(=S)c(Br)c(C)[nH]2)cc1.
What is the InChIKey of 5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
The InChIKey is QUJLZHQODBCHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S2/c1-8-3-5-10(6-4-8)18-7-11-15-9(2)12(14)13(17)16-11/h3-6H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione has a molecular weight of 341.30 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).