4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile

C8H4N6S — CID 134417912

IUPAC4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile
SMILESN#Cc1c(C#N)c(N)c2nsnc2c1N
InChIInChI=1S/C8H4N6S/c9-1-3-4(2-10)6(12)8-7(5(3)11)13-15-14-8/h11-12H2
InChIKeyLUHDREMIJYQDFK-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.60
Rot. Bonds

About 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile

4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile (PubChem CID 134417912) has the molecular formula C8H4N6S and a molecular weight of 216.23 g/mol. Its IUPAC name is 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile.

Molecular Properties

Compound Name4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile
PubChem CID134417912
Molecular FormulaC8H4N6S
Molecular Weight216.23 g/mol
Exact Mass216.02
IUPAC Name4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile
SMILESN#Cc1c(C#N)c(N)c2nsnc2c1N
InChIInChI=1S/C8H4N6S/c9-1-3-4(2-10)6(12)8-7(5(3)11)13-15-14-8/h11-12H2
InChIKeyLUHDREMIJYQDFK-UHFFFAOYSA-N
XLogP0.60
TPSA125.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile
CID 11321416
4-amino-2,1,3-benzothiadiazole-7-carbonitrile
CID 23395159
4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile
CID 121374097
7-bromo-5-propyl-2,1,3-benzothiadiazole-4-carbonitrile
CID 166776831
2-amino-3,4-dioxocyclobutene-1-carbonitrile
CID 142659151
3-amino-4,5,6-tris(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 139999966
5,6-diamino-2,4-dimethylpyridine-3-carbonitrile
CID 54463519
4-bromo-7-methyl-2,1,3-benzothiadiazole-6-carbonitrile
CID 144724874
3,4-diamino-5-fluoro-6-(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 10014687
2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile
CID 153375876
1,2-thiazole-3,4,5-tricarbonitrile
CID 45121762
4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile
CID 142291628

Frequently Asked Questions

What is the IUPAC name of 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile?
The IUPAC name of 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile (CID 134417912) is 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile.
What is the SMILES notation for 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile?
The canonical SMILES for 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile is N#Cc1c(C#N)c(N)c2nsnc2c1N.
What is the InChIKey of 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile?
The InChIKey is LUHDREMIJYQDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N6S/c9-1-3-4(2-10)6(12)8-7(5(3)11)13-15-14-8/h11-12H2.
What are the key properties of 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile?
4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile has a molecular weight of 216.23 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diamino-2,1,3-benzothiadiazole-5,6-dicarbonitrile is sourced from PubChem (CID 134417912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).