3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile

C14H15N3S — CID 63992519

IUPAC3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCCC(C)(N)c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C14H15N3S/c1-3-14(2,16)13-17-12(9-18-13)11-6-4-5-10(7-11)8-15/h4-7,9H,3,16H2,1-2H3
InChIKeyZIPJESYUXTZFPC-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.27
Rot. Bonds3

About 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile

3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 63992519) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID63992519
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCCC(C)(N)c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C14H15N3S/c1-3-14(2,16)13-17-12(9-18-13)11-6-4-5-10(7-11)8-15/h4-7,9H,3,16H2,1-2H3
InChIKeyZIPJESYUXTZFPC-UHFFFAOYSA-N
XLogP3.27
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile (CID 63992519) is 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile is CCC(C)(N)c1nc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is ZIPJESYUXTZFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-3-14(2,16)13-17-12(9-18-13)11-6-4-5-10(7-11)8-15/h4-7,9H,3,16H2,1-2H3.
What are the key properties of 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminobutan-2-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 63992519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).