5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride

C7H10Cl2N4S — CID 138752611

IUPAC5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride
SMILESCc1cc(N)c2nsnc2c1N.Cl.Cl
InChIInChI=1S/C7H8N4S.2ClH/c1-3-2-4(8)6-7(5(3)9)11-12-10-6;;/h2H,8-9H2,1H3;2*1H
InChIKeyVJRZKNPBMOKGLU-UHFFFAOYSA-N
MW253.16 g/mol
LogP2.01
Rot. Bonds

About 5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride

5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride (PubChem CID 138752611) has the molecular formula C7H10Cl2N4S and a molecular weight of 253.16 g/mol. Its IUPAC name is 5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride.

Molecular Properties

Compound Name5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride
PubChem CID138752611
Molecular FormulaC7H10Cl2N4S
Molecular Weight253.16 g/mol
Exact Mass252.00
IUPAC Name5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride
SMILESCc1cc(N)c2nsnc2c1N.Cl.Cl
InChIInChI=1S/C7H8N4S.2ClH/c1-3-2-4(8)6-7(5(3)9)11-12-10-6;;/h2H,8-9H2,1H3;2*1H
InChIKeyVJRZKNPBMOKGLU-UHFFFAOYSA-N
XLogP2.01
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride?
The IUPAC name of 5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride (CID 138752611) is 5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride.
What is the SMILES notation for 5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride?
The canonical SMILES for 5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride is Cc1cc(N)c2nsnc2c1N.Cl.Cl.
What is the InChIKey of 5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride?
The InChIKey is VJRZKNPBMOKGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S.2ClH/c1-3-2-4(8)6-7(5(3)9)11-12-10-6;;/h2H,8-9H2,1H3;2*1H.
What are the key properties of 5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride?
5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride has a molecular weight of 253.16 g/mol, XLogP of 2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride is sourced from PubChem (CID 138752611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).