7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole

C12H16N2S — CID 135211551

IUPAC7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole
SMILESCCC(C)Cc1ccc(C)c2nsnc12
InChIInChI=1S/C12H16N2S/c1-4-8(2)7-10-6-5-9(3)11-12(10)14-15-13-11/h5-6,8H,4,7H2,1-3H3
InChIKeyOUPUSRDYHYPABM-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.59
Rot. Bonds3

About 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole

7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole (PubChem CID 135211551) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole
PubChem CID135211551
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole
SMILESCCC(C)Cc1ccc(C)c2nsnc12
InChIInChI=1S/C12H16N2S/c1-4-8(2)7-10-6-5-9(3)11-12(10)14-15-13-11/h5-6,8H,4,7H2,1-3H3
InChIKeyOUPUSRDYHYPABM-UHFFFAOYSA-N
XLogP3.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole?
The IUPAC name of 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole (CID 135211551) is 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole is CCC(C)Cc1ccc(C)c2nsnc12.
What is the InChIKey of 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole?
The InChIKey is OUPUSRDYHYPABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-4-8(2)7-10-6-5-9(3)11-12(10)14-15-13-11/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole?
7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole has a molecular weight of 220.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 135211551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).