4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole

C17H18N2S — CID 175042951

IUPAC4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole
SMILESCc1c(-c2ccccc2)cc(C(C)(C)C)c2nsnc12
InChIInChI=1S/C17H18N2S/c1-11-13(12-8-6-5-7-9-12)10-14(17(2,3)4)16-15(11)18-20-19-16/h5-10H,1-4H3
InChIKeyWONBKLGMSAWRFC-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.96
Rot. Bonds1

About 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole

4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole (PubChem CID 175042951) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole
PubChem CID175042951
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole
SMILESCc1c(-c2ccccc2)cc(C(C)(C)C)c2nsnc12
InChIInChI=1S/C17H18N2S/c1-11-13(12-8-6-5-7-9-12)10-14(17(2,3)4)16-15(11)18-20-19-16/h5-10H,1-4H3
InChIKeyWONBKLGMSAWRFC-UHFFFAOYSA-N
XLogP4.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-7-methyl-6-phenyl-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

Related Compounds

1-(7-methyl-6-phenyl-2,1,3-benzothiadiazol-4-yl)ethanone
CID 175042469
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
5,6-dimethyl-4,7-bis[2-methyl-4-(4-phenylphenyl)phenyl]-2,1,3-benzothiadiazole
CID 58610764
2,5-ditert-butyl-4-phenylphenol
CID 14592702
2-tert-butyl-1,4-diphenylnaphthalene
CID 10759331
1,2-ditert-butyl-3-iodo-4-phenylbenzene
CID 122537988
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
2,3,4-tritert-butyl-6-phenylaniline
CID 175575681
1-tert-butyl-2,5-diphenyl-4-propan-2-ylbenzene
CID 144806043
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole (CID 175042951) is 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole is Cc1c(-c2ccccc2)cc(C(C)(C)C)c2nsnc12.
What is the InChIKey of 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole?
The InChIKey is WONBKLGMSAWRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-11-13(12-8-6-5-7-9-12)10-14(17(2,3)4)16-15(11)18-20-19-16/h5-10H,1-4H3.
What are the key properties of 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole?
4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole has a molecular weight of 282.41 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 175042951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).