3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile

C14H15N3S — CID 114127699

IUPAC3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC(C)c1nccs1
InChIInChI=1S/C14H15N3S/c1-10-4-3-5-12(8-15)13(10)17-9-11(2)14-16-6-7-18-14/h3-7,11,17H,9H2,1-2H3
InChIKeyWSTJHJWUFSMFAS-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.54
Rot. Bonds4

About 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile

3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile (PubChem CID 114127699) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
PubChem CID114127699
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC(C)c1nccs1
InChIInChI=1S/C14H15N3S/c1-10-4-3-5-12(8-15)13(10)17-9-11(2)14-16-6-7-18-14/h3-7,11,17H,9H2,1-2H3
InChIKeyWSTJHJWUFSMFAS-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]pyridine-3-carbonitrile
CID 104577151
2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
CID 104577319
3-methyl-2-(2-methylsulfanylpropylamino)benzonitrile
CID 107107231
4,6-dimethyl-2-[[(2S)-2-(1,3-thiazol-2-yl)propyl]amino]pyridine-3-carbonitrile
CID 124616325
4,6-dimethyl-2-[[(2R)-2-(1,3-thiazol-2-yl)propyl]amino]pyridine-3-carbonitrile
CID 124616324
4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile
CID 104577255
N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-2-amine
CID 104577139
5,6-dimethyl-3-[2-(1,3-thiazol-2-yl)propylamino]pyridazine-4-carbonitrile
CID 104577322
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
2-[2-(1,3-thiazol-2-yl)propylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104577235
3-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107106754
2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile
CID 107107074

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile (CID 114127699) is 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile is Cc1cccc(C#N)c1NCC(C)c1nccs1.
What is the InChIKey of 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile?
The InChIKey is WSTJHJWUFSMFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-4-3-5-12(8-15)13(10)17-9-11(2)14-16-6-7-18-14/h3-7,11,17H,9H2,1-2H3.
What are the key properties of 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile?
3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile is sourced from PubChem (CID 114127699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).