4,7-dimethyl-2,1,3-benzothiadiazole;ethane

C14H26N2S — CID 144533548

IUPAC4,7-dimethyl-2,1,3-benzothiadiazole;ethane
SMILESCC.CC.CC.Cc1ccc(C)c2nsnc12
InChIInChI=1S/C8H8N2S.3C2H6/c1-5-3-4-6(2)8-7(5)9-11-10-8;3*1-2/h3-4H,1-2H3;3*1-2H3
InChIKeyXZHRYXOJHRTFGK-UHFFFAOYSA-N
MW254.44 g/mol
LogP5.39
Rot. Bonds

About 4,7-dimethyl-2,1,3-benzothiadiazole;ethane

4,7-dimethyl-2,1,3-benzothiadiazole;ethane (PubChem CID 144533548) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 4,7-dimethyl-2,1,3-benzothiadiazole;ethane.

Molecular Properties

Compound Name4,7-dimethyl-2,1,3-benzothiadiazole;ethane
PubChem CID144533548
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name4,7-dimethyl-2,1,3-benzothiadiazole;ethane
SMILESCC.CC.CC.Cc1ccc(C)c2nsnc12
InChIInChI=1S/C8H8N2S.3C2H6/c1-5-3-4-6(2)8-7(5)9-11-10-8;3*1-2/h3-4H,1-2H3;3*1-2H3
InChIKeyXZHRYXOJHRTFGK-UHFFFAOYSA-N
XLogP5.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 91614717
4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine
CID 161072647
4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911
7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole
CID 135211551
4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole
CID 148532013
4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
CID 90335060
4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 164763910
4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine
CID 166512480
4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
CID 159485751
7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 20593658
7-methyl-4-(7-methyl-9H-carbazol-2-yl)-2,1,3-benzothiadiazole
CID 122519712

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;ethane?
The IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;ethane (CID 144533548) is 4,7-dimethyl-2,1,3-benzothiadiazole;ethane.
What is the SMILES notation for 4,7-dimethyl-2,1,3-benzothiadiazole;ethane?
The canonical SMILES for 4,7-dimethyl-2,1,3-benzothiadiazole;ethane is CC.CC.CC.Cc1ccc(C)c2nsnc12.
What is the InChIKey of 4,7-dimethyl-2,1,3-benzothiadiazole;ethane?
The InChIKey is XZHRYXOJHRTFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S.3C2H6/c1-5-3-4-6(2)8-7(5)9-11-10-8;3*1-2/h3-4H,1-2H3;3*1-2H3.
What are the key properties of 4,7-dimethyl-2,1,3-benzothiadiazole;ethane?
4,7-dimethyl-2,1,3-benzothiadiazole;ethane has a molecular weight of 254.44 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2,1,3-benzothiadiazole;ethane is sourced from PubChem (CID 144533548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).