3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile

C12H12N2S — CID 104632298

IUPAC3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)Cc1nc2ccccc2s1
InChIInChI=1S/C12H12N2S/c1-12(2,8-13)7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,7H2,1-2H3
InChIKeyCPLCNJRBXJUDSL-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.39
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile

3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile (PubChem CID 104632298) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
PubChem CID104632298
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)Cc1nc2ccccc2s1
InChIInChI=1S/C12H12N2S/c1-12(2,8-13)7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,7H2,1-2H3
InChIKeyCPLCNJRBXJUDSL-UHFFFAOYSA-N
XLogP3.39
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
CID 104632497
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
CID 113493284

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile (CID 104632298) is 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile is CC(C)(C#N)Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile?
The InChIKey is CPLCNJRBXJUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-12(2,8-13)7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,7H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile?
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile has a molecular weight of 216.31 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104632298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).