7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane

C14H22N2S — CID 145347002

IUPAC7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane
SMILESCCC.CCc1ccc(C(C)C)c2nsnc12
InChIInChI=1S/C11H14N2S.C3H8/c1-4-8-5-6-9(7(2)3)11-10(8)12-14-13-11;1-3-2/h5-7H,4H2,1-3H3;3H2,1-2H3
InChIKeyFJLJUDKXGZADFJ-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.79
Rot. Bonds2

About 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane

7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane (PubChem CID 145347002) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane.

Molecular Properties

Compound Name7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane
PubChem CID145347002
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane
SMILESCCC.CCc1ccc(C(C)C)c2nsnc12
InChIInChI=1S/C11H14N2S.C3H8/c1-4-8-5-6-9(7(2)3)11-10(8)12-14-13-11;1-3-2/h5-7H,4H2,1-3H3;3H2,1-2H3
InChIKeyFJLJUDKXGZADFJ-UHFFFAOYSA-N
XLogP4.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-7-propan-2-yl-1,3-benzothiazole
CID 130378060
1-ethyl-2,3-dimethyl-4-propan-2-ylbenzene
CID 145053588
7-methyl-4-(2-methylbutyl)-2,1,3-benzothiadiazole
CID 135211551
2-(2-amino-2-methylpropyl)-6-ethyl-3-propan-2-ylphenol
CID 117343674
4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 121246431
2-chloro-8-ethyl-3-propan-2-ylquinoline
CID 63531228
2-ethyl-4-isocyano-1-propan-2-ylbenzene
CID 58826858
2-(3-ethyl-2-hydroxy-6-propan-2-ylphenyl)propanoic acid
CID 117345076
1-(3-ethyl-2-methoxy-6-propan-2-ylphenyl)ethanol
CID 117318734
1-(1-bromoethyl)-4-ethyl-2,3-dimethylbenzene
CID 174819703
1-ethyl-2-methoxy-4-propan-2-yl-3-(trifluoromethyl)benzene
CID 176934964
3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile
CID 117291786

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane?
The IUPAC name of 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane (CID 145347002) is 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane.
What is the SMILES notation for 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane?
The canonical SMILES for 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane is CCC.CCc1ccc(C(C)C)c2nsnc12.
What is the InChIKey of 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane?
The InChIKey is FJLJUDKXGZADFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S.C3H8/c1-4-8-5-6-9(7(2)3)11-10(8)12-14-13-11;1-3-2/h5-7H,4H2,1-3H3;3H2,1-2H3.
What are the key properties of 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane?
7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane has a molecular weight of 250.41 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-propan-2-yl-2,1,3-benzothiadiazole;propane is sourced from PubChem (CID 145347002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).