2-[(5-methylthiophen-2-yl)methylamino]benzonitrile

C13H12N2S — CID 28615853

IUPAC2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccccc2C#N)s1
InChIInChI=1S/C13H12N2S/c1-10-6-7-12(16-10)9-15-13-5-3-2-4-11(13)8-14/h2-7,15H,9H2,1H3
InChIKeyMYXPTKPXNDWMGU-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.54
Rot. Bonds3

About 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile

2-[(5-methylthiophen-2-yl)methylamino]benzonitrile (PubChem CID 28615853) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
PubChem CID28615853
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
SMILESCc1ccc(CNc2ccccc2C#N)s1
InChIInChI=1S/C13H12N2S/c1-10-6-7-12(16-10)9-15-13-5-3-2-4-11(13)8-14/h2-7,15H,9H2,1H3
InChIKeyMYXPTKPXNDWMGU-UHFFFAOYSA-N
XLogP3.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
CID 113481571
4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 43681437
4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 81299793
2-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28619767
2-cyano-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 62057216
N,N-dimethyl-2-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 62056766
2-[(3,5-dimethylphenyl)methylamino]benzonitrile
CID 54980162
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 110651650
N-[(5-methylthiophen-2-yl)methyl]-2-phenoxyaniline
CID 29041025
2-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 102847704
2-[(4-bromo-3-methylphenyl)methylamino]benzonitrile
CID 66473176
N-ethyl-2-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 43715254

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile (CID 28615853) is 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile is Cc1ccc(CNc2ccccc2C#N)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
The InChIKey is MYXPTKPXNDWMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-10-6-7-12(16-10)9-15-13-5-3-2-4-11(13)8-14/h2-7,15H,9H2,1H3.
What are the key properties of 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
2-[(5-methylthiophen-2-yl)methylamino]benzonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 28615853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).