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

C11H8Br2N2S — CID 107916164

IUPAC5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione
SMILESCc1ccc(-c2ncc(Br)c(=S)[nH]2)c(Br)c1
InChIInChI=1S/C11H8Br2N2S/c1-6-2-3-7(8(12)4-6)10-14-5-9(13)11(16)15-10/h2-5H,1H3,(H,14,15,16)
InChIKeyCNPCXICJGSGUNB-UHFFFAOYSA-N
MW360.07 g/mol
LogP4.64
Rot. Bonds1

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

5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione (PubChem CID 107916164) has the molecular formula C11H8Br2N2S and a molecular weight of 360.07 g/mol. Its IUPAC name is 5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione
PubChem CID107916164
Molecular FormulaC11H8Br2N2S
Molecular Weight360.07 g/mol
Exact Mass357.88
IUPAC Name5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione
SMILESCc1ccc(-c2ncc(Br)c(=S)[nH]2)c(Br)c1
InChIInChI=1S/C11H8Br2N2S/c1-6-2-3-7(8(12)4-6)10-14-5-9(13)11(16)15-10/h2-5H,1H3,(H,14,15,16)
InChIKeyCNPCXICJGSGUNB-UHFFFAOYSA-N
XLogP4.64
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.07
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione (CID 107916164) is 5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione is Cc1ccc(-c2ncc(Br)c(=S)[nH]2)c(Br)c1.
What is the InChIKey of 5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione?
The InChIKey is CNPCXICJGSGUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2S/c1-6-2-3-7(8(12)4-6)10-14-5-9(13)11(16)15-10/h2-5H,1H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione?
5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione has a molecular weight of 360.07 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-bromo-4-methylphenyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 107916164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).