2-(cyanomethylsulfanyl)-N,N-diethylbenzamide

C13H16N2OS — CID 60629698

IUPAC2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1SCC#N
InChIInChI=1S/C13H16N2OS/c1-3-15(4-2)13(16)11-7-5-6-8-12(11)17-10-9-14/h5-8H,3-4,10H2,1-2H3
InChIKeyUEDDRQFMSCMZCH-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.78
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide

2-(cyanomethylsulfanyl)-N,N-diethylbenzamide (PubChem CID 60629698) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
PubChem CID60629698
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1SCC#N
InChIInChI=1S/C13H16N2OS/c1-3-15(4-2)13(16)11-7-5-6-8-12(11)17-10-9-14/h5-8H,3-4,10H2,1-2H3
InChIKeyUEDDRQFMSCMZCH-UHFFFAOYSA-N
XLogP2.78
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
CID 60692429
N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
CID 17310338
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79380868
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
N,N-diethyl-2-(trifluoromethylsulfanyl)benzamide
CID 60753360
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
CID 113278521
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952
N,N-diethyl-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168609753

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide (CID 60629698) is 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccccc1SCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide?
The InChIKey is UEDDRQFMSCMZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-15(4-2)13(16)11-7-5-6-8-12(11)17-10-9-14/h5-8H,3-4,10H2,1-2H3.
What are the key properties of 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide?
2-(cyanomethylsulfanyl)-N,N-diethylbenzamide has a molecular weight of 248.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N,N-diethylbenzamide is sourced from PubChem (CID 60629698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).