2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile

C14H15N3S — CID 114003072

IUPAC2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile
SMILESCCc1nc(CNc2cccc(C)c2C#N)cs1
InChIInChI=1S/C14H15N3S/c1-3-14-17-11(9-18-14)8-16-13-6-4-5-10(2)12(13)7-15/h4-6,9,16H,3,8H2,1-2H3
InChIKeyZKKFWHQUAYFZGI-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.50
Rot. Bonds4

About 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile

2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile (PubChem CID 114003072) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile
PubChem CID114003072
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile
SMILESCCc1nc(CNc2cccc(C)c2C#N)cs1
InChIInChI=1S/C14H15N3S/c1-3-14-17-11(9-18-14)8-16-13-6-4-5-10(2)12(13)7-15/h4-6,9,16H,3,8H2,1-2H3
InChIKeyZKKFWHQUAYFZGI-UHFFFAOYSA-N
XLogP3.50
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile (CID 114003072) is 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile is CCc1nc(CNc2cccc(C)c2C#N)cs1.
What is the InChIKey of 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile?
The InChIKey is ZKKFWHQUAYFZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-3-14-17-11(9-18-14)8-16-13-6-4-5-10(2)12(13)7-15/h4-6,9,16H,3,8H2,1-2H3.
What are the key properties of 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile?
2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile is sourced from PubChem (CID 114003072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).