5-bromo-2,1,3-benzothiadiazol-6-amine

C6H4BrN3S — CID 3096032

IUPAC5-bromo-2,1,3-benzothiadiazol-6-amine
SMILESNc1cc2nsnc2cc1Br
InChIInChI=1S/C6H4BrN3S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,8H2
InChIKeyCDEJXRZSAIZTRF-UHFFFAOYSA-N
MW230.09 g/mol
LogP2.04
Rot. Bonds

About 5-bromo-2,1,3-benzothiadiazol-6-amine

5-bromo-2,1,3-benzothiadiazol-6-amine (PubChem CID 3096032) has the molecular formula C6H4BrN3S and a molecular weight of 230.09 g/mol. Its IUPAC name is 5-bromo-2,1,3-benzothiadiazol-6-amine.

Molecular Properties

Compound Name5-bromo-2,1,3-benzothiadiazol-6-amine
PubChem CID3096032
Molecular FormulaC6H4BrN3S
Molecular Weight230.09 g/mol
Exact Mass228.93
IUPAC Name5-bromo-2,1,3-benzothiadiazol-6-amine
SMILESNc1cc2nsnc2cc1Br
InChIInChI=1S/C6H4BrN3S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,8H2
InChIKeyCDEJXRZSAIZTRF-UHFFFAOYSA-N
XLogP2.04
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,1,3-Benzothiadiazole-2(S(sup IV))-4,5-diamine
CID 768453
2,1,3-Benzothiadiazol-5-amine
CID 314313
4-Bromo-2,1,3-benzothiadiazole
CID 736492
5,7-Dibromo-2,1,3-benzothiadiazol-4-amine
CID 768456
5-Bromo-benzo[2,1,3]thiadiazole
CID 2776295
2,1,3-Benzoselenadiazole, 4,6-dibromo-
CID 14029992
4-Bromo-5,6-difluorobenzo[c][1,2,5]thiadiazole
CID 102126472
5,6-Dibromo-2,1,3-benzothiadiazole
CID 11044589
6-bromo-2-phenyl-2H-benzotriazol-5-amine
CID 960524
Dibromobenzo [c]-1,2,5-thiadiazole
CID 12196953
4,7-Dibromo-2,1,3-benzothiadiazole-5,6-diamine
CID 68408343
4-Bromo-2,1,3-benzoselenadiazole
CID 71150192

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,1,3-benzothiadiazol-6-amine?
The IUPAC name of 5-bromo-2,1,3-benzothiadiazol-6-amine (CID 3096032) is 5-bromo-2,1,3-benzothiadiazol-6-amine.
What is the SMILES notation for 5-bromo-2,1,3-benzothiadiazol-6-amine?
The canonical SMILES for 5-bromo-2,1,3-benzothiadiazol-6-amine is Nc1cc2nsnc2cc1Br.
What is the InChIKey of 5-bromo-2,1,3-benzothiadiazol-6-amine?
The InChIKey is CDEJXRZSAIZTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,8H2.
What are the key properties of 5-bromo-2,1,3-benzothiadiazol-6-amine?
5-bromo-2,1,3-benzothiadiazol-6-amine has a molecular weight of 230.09 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,1,3-benzothiadiazol-6-amine is sourced from PubChem (CID 3096032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).