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

C13H13N3S — CID 63990527

IUPAC3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCCNCc1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C13H13N3S/c1-2-15-8-13-16-12(9-17-13)11-5-3-4-10(6-11)7-14/h3-6,9,15H,2,8H2,1H3
InChIKeyPBRWPHBGDXYSEZ-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.79
Rot. Bonds4

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

3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 63990527) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID63990527
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCCNCc1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C13H13N3S/c1-2-15-8-13-16-12(9-17-13)11-5-3-4-10(6-11)7-14/h3-6,9,15H,2,8H2,1H3
InChIKeyPBRWPHBGDXYSEZ-UHFFFAOYSA-N
XLogP2.79
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile (CID 63990527) is 3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile is CCNCc1nc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is PBRWPHBGDXYSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-2-15-8-13-16-12(9-17-13)11-5-3-4-10(6-11)7-14/h3-6,9,15H,2,8H2,1H3.
What are the key properties of 3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 243.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 63990527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).