4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile

C12H11N3S — CID 79214308

IUPAC4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile
SMILESCN(Cc1nccs1)c1ccc(C#N)cc1
InChIInChI=1S/C12H11N3S/c1-15(9-12-14-6-7-16-12)11-4-2-10(8-13)3-5-11/h2-7H,9H2,1H3
InChIKeyLDMGYBPKCJLHMB-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.65
Rot. Bonds3

About 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile

4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile (PubChem CID 79214308) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile
PubChem CID79214308
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile
SMILESCN(Cc1nccs1)c1ccc(C#N)cc1
InChIInChI=1S/C12H11N3S/c1-15(9-12-14-6-7-16-12)11-4-2-10(8-13)3-5-11/h2-7H,9H2,1H3
InChIKeyLDMGYBPKCJLHMB-UHFFFAOYSA-N
XLogP2.65
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile (CID 79214308) is 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile is CN(Cc1nccs1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile?
The InChIKey is LDMGYBPKCJLHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-15(9-12-14-6-7-16-12)11-4-2-10(8-13)3-5-11/h2-7H,9H2,1H3.
What are the key properties of 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile?
4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 79214308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).