N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide

C18H18N2OS2 — CID 8633936

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2ccccc2SCC#N)cc1C
InChIInChI=1S/C18H18N2OS2/c1-13-7-8-15(11-14(13)2)23-12-18(21)20-16-5-3-4-6-17(16)22-10-9-19/h3-8,11H,10,12H2,1-2H3,(H,20,21)
InChIKeyKESZURXYWGGNNO-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.65
Rot. Bonds6

About N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide (PubChem CID 8633936) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide
PubChem CID8633936
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2ccccc2SCC#N)cc1C
InChIInChI=1S/C18H18N2OS2/c1-13-7-8-15(11-14(13)2)23-12-18(21)20-16-5-3-4-6-17(16)22-10-9-19/h3-8,11H,10,12H2,1-2H3,(H,20,21)
InChIKeyKESZURXYWGGNNO-UHFFFAOYSA-N
XLogP4.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708526
N-(2-chlorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708525
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30009006
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide
CID 42068568
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491574
N-(3-chloro-2-methylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 18288638
2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 42069221
2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)benzamide
CID 8633965
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22831163
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287598
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 78787950

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide (CID 8633936) is N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)Nc2ccccc2SCC#N)cc1C.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide?
The InChIKey is KESZURXYWGGNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-13-7-8-15(11-14(13)2)23-12-18(21)20-16-5-3-4-6-17(16)22-10-9-19/h3-8,11H,10,12H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide has a molecular weight of 342.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide is sourced from PubChem (CID 8633936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).