3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile

C14H16N2S — CID 116999885

IUPAC3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile
SMILESCc1nc2ccc(CC(C#N)C(C)C)cc2s1
InChIInChI=1S/C14H16N2S/c1-9(2)12(8-15)6-11-4-5-13-14(7-11)17-10(3)16-13/h4-5,7,9,12H,6H2,1-3H3
InChIKeyVQFATLIBAOPZKU-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.94
Rot. Bonds3

About 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile

3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile (PubChem CID 116999885) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile
PubChem CID116999885
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile
SMILESCc1nc2ccc(CC(C#N)C(C)C)cc2s1
InChIInChI=1S/C14H16N2S/c1-9(2)12(8-15)6-11-4-5-13-14(7-11)17-10(3)16-13/h4-5,7,9,12H,6H2,1-3H3
InChIKeyVQFATLIBAOPZKU-UHFFFAOYSA-N
XLogP3.94
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(3-methylquinolin-6-yl)methyl]butanenitrile
CID 116997500
1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile
CID 116999861
3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
CID 116931777
3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
CID 116999846
2,6-bis(2-methylpropyl)-1,3-benzothiazole
CID 58138489
2-methyl-3-(2-methyl-1,3-benzothiazol-5-yl)propan-1-amine
CID 83889724
6-(2-methylpropyl)-1,3-benzothiazol-2-amine
CID 20771989
(2-methyl-1,3-benzothiazol-6-yl) thiocyanate
CID 15147661
N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine
CID 116999819
2-methyl-6-(pyrazolidin-1-ylmethyl)-1,3-benzothiazole
CID 170326044

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile (CID 116999885) is 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile is Cc1nc2ccc(CC(C#N)C(C)C)cc2s1.
What is the InChIKey of 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile?
The InChIKey is VQFATLIBAOPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-9(2)12(8-15)6-11-4-5-13-14(7-11)17-10(3)16-13/h4-5,7,9,12H,6H2,1-3H3.
What are the key properties of 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile?
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile has a molecular weight of 244.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile is sourced from PubChem (CID 116999885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).