5,7-dibromo-2,1,3-benzothiadiazol-4-amine

C6H3Br2N3S — CID 768456

IUPAC5,7-dibromo-2,1,3-benzothiadiazol-4-amine
SMILESNc1c(Br)cc(Br)c2nsnc12
InChIInChI=1S/C6H3Br2N3S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,9H2
InChIKeyUNGCOFBQQGXJMM-UHFFFAOYSA-N
MW308.99 g/mol
LogP2.80
Rot. Bonds

About 5,7-dibromo-2,1,3-benzothiadiazol-4-amine

5,7-dibromo-2,1,3-benzothiadiazol-4-amine (PubChem CID 768456) has the molecular formula C6H3Br2N3S and a molecular weight of 308.99 g/mol. Its IUPAC name is 5,7-dibromo-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dibromo-2,1,3-benzothiadiazol-4-amine
PubChem CID768456
Molecular FormulaC6H3Br2N3S
Molecular Weight308.99 g/mol
Exact Mass306.84
IUPAC Name5,7-dibromo-2,1,3-benzothiadiazol-4-amine
SMILESNc1c(Br)cc(Br)c2nsnc12
InChIInChI=1S/C6H3Br2N3S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,9H2
InChIKeyUNGCOFBQQGXJMM-UHFFFAOYSA-N
XLogP2.80
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.99
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dibromo-2,1,3-benzothiadiazol-4-amine (CID 768456) is 5,7-dibromo-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dibromo-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dibromo-2,1,3-benzothiadiazol-4-amine is Nc1c(Br)cc(Br)c2nsnc12.
What is the InChIKey of 5,7-dibromo-2,1,3-benzothiadiazol-4-amine?
The InChIKey is UNGCOFBQQGXJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Br2N3S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,9H2.
What are the key properties of 5,7-dibromo-2,1,3-benzothiadiazol-4-amine?
5,7-dibromo-2,1,3-benzothiadiazol-4-amine has a molecular weight of 308.99 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 768456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).