N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide

C22H19N3OS2 — CID 42068568

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide
SMILESN#CCSc1ccccc1NC(=O)CNc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H19N3OS2/c23-14-15-27-20-12-6-5-11-19(20)25-22(26)16-24-18-10-4-7-13-21(18)28-17-8-2-1-3-9-17/h1-13,24H,15-16H2,(H,25,26)
InChIKeyIJIJNZUSYJTCIG-UHFFFAOYSA-N
MW405.55 g/mol
LogP5.50
Rot. Bonds8

About N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide (PubChem CID 42068568) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide
PubChem CID42068568
Molecular FormulaC22H19N3OS2
Molecular Weight405.55 g/mol
Exact Mass405.10
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide
SMILESN#CCSc1ccccc1NC(=O)CNc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H19N3OS2/c23-14-15-27-20-12-6-5-11-19(20)25-22(26)16-24-18-10-4-7-13-21(18)28-17-8-2-1-3-9-17/h1-13,24H,15-16H2,(H,25,26)
InChIKeyIJIJNZUSYJTCIG-UHFFFAOYSA-N
XLogP5.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 42069221
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8633936
N-(3-chloro-4-cyanophenyl)-2-(2-phenylsulfanylanilino)acetamide
CID 18278497
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 112779741
N-(2-phenylsulfanylphenyl)-2-(propylamino)acetamide
CID 60648203
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide
CID 26507948
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22831163
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9306403
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide (CID 42068568) is N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide is N#CCSc1ccccc1NC(=O)CNc1ccccc1Sc1ccccc1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide?
The InChIKey is IJIJNZUSYJTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS2/c23-14-15-27-20-12-6-5-11-19(20)25-22(26)16-24-18-10-4-7-13-21(18)28-17-8-2-1-3-9-17/h1-13,24H,15-16H2,(H,25,26).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide has a molecular weight of 405.55 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide is sourced from PubChem (CID 42068568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).