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

C13H13N3S — CID 107106650

IUPAC3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile
SMILESCc1nc(CNc2c(C)cccc2C#N)cs1
InChIInChI=1S/C13H13N3S/c1-9-4-3-5-11(6-14)13(9)15-7-12-8-17-10(2)16-12/h3-5,8,15H,7H2,1-2H3
InChIKeySLRJTZDXAAPYDK-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.24
Rot. Bonds3

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

3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile (PubChem CID 107106650) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile
PubChem CID107106650
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile
SMILESCc1nc(CNc2c(C)cccc2C#N)cs1
InChIInChI=1S/C13H13N3S/c1-9-4-3-5-11(6-14)13(9)15-7-12-8-17-10(2)16-12/h3-5,8,15H,7H2,1-2H3
InChIKeySLRJTZDXAAPYDK-UHFFFAOYSA-N
XLogP3.24
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(2-cyanophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanesulfonamide
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3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
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3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
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3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
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2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile
CID 114003072
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093
2-iodo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28878584
3-methyl-2-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 107106759
2-benzyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780978

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile (CID 107106650) is 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile is Cc1nc(CNc2c(C)cccc2C#N)cs1.
What is the InChIKey of 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile?
The InChIKey is SLRJTZDXAAPYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-9-4-3-5-11(6-14)13(9)15-7-12-8-17-10(2)16-12/h3-5,8,15H,7H2,1-2H3.
What are the key properties of 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile?
3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile has a molecular weight of 243.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 107106650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).