2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile

C12H16N2O2S — CID 116955069

IUPAC2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile
SMILESCNC(C#N)c1cc(OC)c(SC)cc1OC
InChIInChI=1S/C12H16N2O2S/c1-14-9(7-13)8-5-11(16-3)12(17-4)6-10(8)15-2/h5-6,9,14H,1-4H3
InChIKeyGNODXNQWHBDPGG-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.21
Rot. Bonds5

About 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile

2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile (PubChem CID 116955069) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile
PubChem CID116955069
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile
SMILESCNC(C#N)c1cc(OC)c(SC)cc1OC
InChIInChI=1S/C12H16N2O2S/c1-14-9(7-13)8-5-11(16-3)12(17-4)6-10(8)15-2/h5-6,9,14H,1-4H3
InChIKeyGNODXNQWHBDPGG-UHFFFAOYSA-N
XLogP2.21
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
1-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)ethanol
CID 117397134
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
2-amino-1-(2,5-dimethoxy-4-methylsulfanylphenyl)ethanol
CID 117360537
2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile
CID 115130098
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
2-(2-methoxy-4,6-dimethylphenyl)-2-(methylamino)acetonitrile
CID 116955039
3-amino-2-(2,5-dimethoxy-4-methylsulfanylphenyl)propan-1-ol
CID 116835417
2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960538
N'-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylmethanediamine
CID 115226937
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
CID 115131167

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile?
The IUPAC name of 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile (CID 116955069) is 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile.
What is the SMILES notation for 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile?
The canonical SMILES for 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile is CNC(C#N)c1cc(OC)c(SC)cc1OC.
What is the InChIKey of 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile?
The InChIKey is GNODXNQWHBDPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-14-9(7-13)8-5-11(16-3)12(17-4)6-10(8)15-2/h5-6,9,14H,1-4H3.
What are the key properties of 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile?
2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile has a molecular weight of 252.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile is sourced from PubChem (CID 116955069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).