2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile

C12H12N2S — CID 84784894

IUPAC2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile
SMILESCC(C)c1nc2c(CC#N)cccc2s1
InChIInChI=1S/C12H12N2S/c1-8(2)12-14-11-9(6-7-13)4-3-5-10(11)15-12/h3-5,8H,6H2,1-2H3
InChIKeyDIWMOVBTQBXJLP-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.49
Rot. Bonds2

About 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile

2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile (PubChem CID 84784894) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile
PubChem CID84784894
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile
SMILESCC(C)c1nc2c(CC#N)cccc2s1
InChIInChI=1S/C12H12N2S/c1-8(2)12-14-11-9(6-7-13)4-3-5-10(11)15-12/h3-5,8H,6H2,1-2H3
InChIKeyDIWMOVBTQBXJLP-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole
CID 117439002
2-propan-2-yl-1,3-benzothiazol-4-amine
CID 83818222
2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
CID 19850946
2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole
CID 170688104
3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
CID 82190183
4-ethyl-1,3-benzothiazole-2-carbonitrile
CID 55264610
3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 117463639
5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole
CID 170144866
4-piperidin-2-yl-2-propan-2-yl-1,3-benzothiazole
CID 117405777
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
CID 82190178
2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid
CID 117440740
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid
CID 82190179

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile?
The IUPAC name of 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile (CID 84784894) is 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile?
The canonical SMILES for 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile is CC(C)c1nc2c(CC#N)cccc2s1.
What is the InChIKey of 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile?
The InChIKey is DIWMOVBTQBXJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-8(2)12-14-11-9(6-7-13)4-3-5-10(11)15-12/h3-5,8H,6H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile?
2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile has a molecular weight of 216.31 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile is sourced from PubChem (CID 84784894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).