2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile

C13H18N2O2S — CID 115130098

IUPAC2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile
SMILESCOc1cc(N(C)C(C)C#N)c(OC)cc1SC
InChIInChI=1S/C13H18N2O2S/c1-9(8-14)15(2)10-6-12(17-4)13(18-5)7-11(10)16-3/h6-7,9H,1-5H3
InChIKeyBCKQVXLJODWFTB-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.77
Rot. Bonds5

About 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile

2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile (PubChem CID 115130098) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile.

Molecular Properties

Compound Name2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile
PubChem CID115130098
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile
SMILESCOc1cc(N(C)C(C)C#N)c(OC)cc1SC
InChIInChI=1S/C13H18N2O2S/c1-9(8-14)15(2)10-6-12(17-4)13(18-5)7-11(10)16-3/h6-7,9H,1-5H3
InChIKeyBCKQVXLJODWFTB-UHFFFAOYSA-N
XLogP2.77
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-fluoro-2-methoxy-N-methylanilino)propanenitrile
CID 115129963
2-(5-chloro-2-methoxy-N,4-dimethylanilino)propanenitrile
CID 115130001
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
CID 115129971
N-(2,5-dimethoxy-4-methylsulfanylphenyl)-N-methylacetamide
CID 115191083
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
2-(2-methoxy-N,4,6-trimethylanilino)propanenitrile
CID 115130049
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
CID 115131167
2-(2,5-dimethoxy-4-methylsulfanylphenyl)-2-(methylamino)acetonitrile
CID 116955069
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
2-(2,4-difluoro-N-methylanilino)propanenitrile
CID 115130007
2-N-methyl-2-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine
CID 117039940

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile?
The IUPAC name of 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile (CID 115130098) is 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile.
What is the SMILES notation for 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile?
The canonical SMILES for 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile is COc1cc(N(C)C(C)C#N)c(OC)cc1SC.
What is the InChIKey of 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile?
The InChIKey is BCKQVXLJODWFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(8-14)15(2)10-6-12(17-4)13(18-5)7-11(10)16-3/h6-7,9H,1-5H3.
What are the key properties of 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile?
2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile has a molecular weight of 266.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-N-methyl-4-methylsulfanylanilino)propanenitrile is sourced from PubChem (CID 115130098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).