4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile

C14H15N3S — CID 155027719

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile
SMILESCCN(c1ccc(C#N)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C14H15N3S/c1-4-17(14-16-10(2)11(3)18-14)13-7-5-12(9-15)6-8-13/h5-8H,4H2,1-3H3
InChIKeyBFHSIFBJDUFJNX-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.79
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile

4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile (PubChem CID 155027719) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile
PubChem CID155027719
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile
SMILESCCN(c1ccc(C#N)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C14H15N3S/c1-4-17(14-16-10(2)11(3)18-14)13-7-5-12(9-15)6-8-13/h5-8H,4H2,1-3H3
InChIKeyBFHSIFBJDUFJNX-UHFFFAOYSA-N
XLogP3.79
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile (CID 155027719) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile is CCN(c1ccc(C#N)cc1)c1nc(C)c(C)s1.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile?
The InChIKey is BFHSIFBJDUFJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-4-17(14-16-10(2)11(3)18-14)13-7-5-12(9-15)6-8-13/h5-8H,4H2,1-3H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile is sourced from PubChem (CID 155027719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).