2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile

C11H11N3S — CID 116994176

IUPAC2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile
SMILESCCC(C#N)c1ccc2nc(N)sc2c1
InChIInChI=1S/C11H11N3S/c1-2-7(6-12)8-3-4-9-10(5-8)15-11(13)14-9/h3-5,7H,2H2,1H3,(H2,13,14)
InChIKeyRPWNARLUPIZVID-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.90
Rot. Bonds2

About 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile

2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile (PubChem CID 116994176) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile
PubChem CID116994176
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile
SMILESCCC(C#N)c1ccc2nc(N)sc2c1
InChIInChI=1S/C11H11N3S/c1-2-7(6-12)8-3-4-9-10(5-8)15-11(13)14-9/h3-5,7H,2H2,1H3,(H2,13,14)
InChIKeyRPWNARLUPIZVID-UHFFFAOYSA-N
XLogP2.90
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile (CID 116994176) is 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile is CCC(C#N)c1ccc2nc(N)sc2c1.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile?
The InChIKey is RPWNARLUPIZVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-2-7(6-12)8-3-4-9-10(5-8)15-11(13)14-9/h3-5,7H,2H2,1H3,(H2,13,14).
What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile?
2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile has a molecular weight of 217.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzothiazol-6-yl)butanenitrile is sourced from PubChem (CID 116994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).