2,1,3-benzothiadiazole-5,6-diamine

C6H6N4S — CID 154487755

IUPAC2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1cc2nsnc2cc1N
InChIInChI=1S/C6H6N4S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,7-8H2
InChIKeyIZRRBNNGUFYALI-UHFFFAOYSA-N
MW166.21 g/mol
LogP0.86
Rot. Bonds

About 2,1,3-benzothiadiazole-5,6-diamine

2,1,3-benzothiadiazole-5,6-diamine (PubChem CID 154487755) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 2,1,3-benzothiadiazole-5,6-diamine.

Molecular Properties

Compound Name2,1,3-benzothiadiazole-5,6-diamine
PubChem CID154487755
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1cc2nsnc2cc1N
InChIInChI=1S/C6H6N4S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,7-8H2
InChIKeyIZRRBNNGUFYALI-UHFFFAOYSA-N
XLogP0.86
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,1,3-benzothiadiazole-5,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazole-5,6-diamine?
The IUPAC name of 2,1,3-benzothiadiazole-5,6-diamine (CID 154487755) is 2,1,3-benzothiadiazole-5,6-diamine.
What is the SMILES notation for 2,1,3-benzothiadiazole-5,6-diamine?
The canonical SMILES for 2,1,3-benzothiadiazole-5,6-diamine is Nc1cc2nsnc2cc1N.
What is the InChIKey of 2,1,3-benzothiadiazole-5,6-diamine?
The InChIKey is IZRRBNNGUFYALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,7-8H2.
What are the key properties of 2,1,3-benzothiadiazole-5,6-diamine?
2,1,3-benzothiadiazole-5,6-diamine has a molecular weight of 166.21 g/mol, XLogP of 0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazole-5,6-diamine is sourced from PubChem (CID 154487755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).