4-(2-methylpropyl)-2,1,3-benzothiadiazole

C10H12N2S — CID 23566522

IUPAC4-(2-methylpropyl)-2,1,3-benzothiadiazole
SMILESCC(C)Cc1cccc2nsnc12
InChIInChI=1S/C10H12N2S/c1-7(2)6-8-4-3-5-9-10(8)12-13-11-9/h3-5,7H,6H2,1-2H3
InChIKeyRJRMCGHEDMFTGK-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.89
Rot. Bonds2

About 4-(2-methylpropyl)-2,1,3-benzothiadiazole

4-(2-methylpropyl)-2,1,3-benzothiadiazole (PubChem CID 23566522) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-2,1,3-benzothiadiazole
PubChem CID23566522
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name4-(2-methylpropyl)-2,1,3-benzothiadiazole
SMILESCC(C)Cc1cccc2nsnc12
InChIInChI=1S/C10H12N2S/c1-7(2)6-8-4-3-5-9-10(8)12-13-11-9/h3-5,7H,6H2,1-2H3
InChIKeyRJRMCGHEDMFTGK-UHFFFAOYSA-N
XLogP2.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2-methylpropyl)-2,1,3-benzothiadiazole 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 4-(2-methylpropyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(2-methylpropyl)-2,1,3-benzothiadiazole (CID 23566522) is 4-(2-methylpropyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(2-methylpropyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(2-methylpropyl)-2,1,3-benzothiadiazole is CC(C)Cc1cccc2nsnc12.
What is the InChIKey of 4-(2-methylpropyl)-2,1,3-benzothiadiazole?
The InChIKey is RJRMCGHEDMFTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-7(2)6-8-4-3-5-9-10(8)12-13-11-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-2,1,3-benzothiadiazole?
4-(2-methylpropyl)-2,1,3-benzothiadiazole has a molecular weight of 192.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 23566522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).