2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole

C10H9BrN2S — CID 63384183

IUPAC2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(Br)s2)cc1C
InChIInChI=1S/C10H9BrN2S/c1-6-3-4-8(5-7(6)2)9-12-13-10(11)14-9/h3-5H,1-2H3
InChIKeyLGGDVHDXBLBMLA-UHFFFAOYSA-N
MW269.17 g/mol
LogP3.58
Rot. Bonds1

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

2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole (PubChem CID 63384183) has the molecular formula C10H9BrN2S and a molecular weight of 269.17 g/mol. Its IUPAC name is 2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole
PubChem CID63384183
Molecular FormulaC10H9BrN2S
Molecular Weight269.17 g/mol
Exact Mass267.97
IUPAC Name2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(Br)s2)cc1C
InChIInChI=1S/C10H9BrN2S/c1-6-3-4-8(5-7(6)2)9-12-13-10(11)14-9/h3-5H,1-2H3
InChIKeyLGGDVHDXBLBMLA-UHFFFAOYSA-N
XLogP3.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole (CID 63384183) is 2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole is Cc1ccc(-c2nnc(Br)s2)cc1C.
What is the InChIKey of 2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole?
The InChIKey is LGGDVHDXBLBMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S/c1-6-3-4-8(5-7(6)2)9-12-13-10(11)14-9/h3-5H,1-2H3.
What are the key properties of 2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole?
2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole has a molecular weight of 269.17 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3,4-dimethylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 63384183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).