3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole

C16H12Br2N2S — CID 57390181

IUPAC3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole
SMILESCc1cc(Br)ccc1-c1nsc(-c2ccc(Br)cc2C)n1
InChIInChI=1S/C16H12Br2N2S/c1-9-7-11(17)3-5-13(9)15-19-16(21-20-15)14-6-4-12(18)8-10(14)2/h3-8H,1-2H3
InChIKeyYEYAPIZJYAINNX-UHFFFAOYSA-N
MW424.16 g/mol
LogP6.01
Rot. Bonds2

About 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole

3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole (PubChem CID 57390181) has the molecular formula C16H12Br2N2S and a molecular weight of 424.16 g/mol. Its IUPAC name is 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole
PubChem CID57390181
Molecular FormulaC16H12Br2N2S
Molecular Weight424.16 g/mol
Exact Mass421.91
IUPAC Name3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole
SMILESCc1cc(Br)ccc1-c1nsc(-c2ccc(Br)cc2C)n1
InChIInChI=1S/C16H12Br2N2S/c1-9-7-11(17)3-5-13(9)15-19-16(21-20-15)14-6-4-12(18)8-10(14)2/h3-8H,1-2H3
InChIKeyYEYAPIZJYAINNX-UHFFFAOYSA-N
XLogP6.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.16
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole?
The IUPAC name of 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole (CID 57390181) is 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole?
The canonical SMILES for 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole is Cc1cc(Br)ccc1-c1nsc(-c2ccc(Br)cc2C)n1.
What is the InChIKey of 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole?
The InChIKey is YEYAPIZJYAINNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2S/c1-9-7-11(17)3-5-13(9)15-19-16(21-20-15)14-6-4-12(18)8-10(14)2/h3-8H,1-2H3.
What are the key properties of 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole?
3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole has a molecular weight of 424.16 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromo-2-methylphenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 57390181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).