N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide

C13H16N2OS — CID 47004681

IUPACN-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
SMILESCCC(C)NC(=O)c1ccccc1SCC#N
InChIInChI=1S/C13H16N2OS/c1-3-10(2)15-13(16)11-6-4-5-7-12(11)17-9-8-14/h4-7,10H,3,9H2,1-2H3,(H,15,16)
InChIKeyLJKKNRNPVCYDDQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.83
Rot. Bonds5

About N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide

N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide (PubChem CID 47004681) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
PubChem CID47004681
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
SMILESCCC(C)NC(=O)c1ccccc1SCC#N
InChIInChI=1S/C13H16N2OS/c1-3-10(2)15-13(16)11-6-4-5-7-12(11)17-9-8-14/h4-7,10H,3,9H2,1-2H3,(H,15,16)
InChIKeyLJKKNRNPVCYDDQ-UHFFFAOYSA-N
XLogP2.83
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
CID 113278521
2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide
CID 42909036
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
N-[(2S)-butan-2-yl]-2-(2-cyanophenyl)sulfanylbenzamide
CID 93241968
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81076404
N-butan-2-yl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 43044656
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
CID 60629698
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66178952

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide?
The IUPAC name of N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide (CID 47004681) is N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide.
What is the SMILES notation for N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide?
The canonical SMILES for N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide is CCC(C)NC(=O)c1ccccc1SCC#N.
What is the InChIKey of N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide?
The InChIKey is LJKKNRNPVCYDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-10(2)15-13(16)11-6-4-5-7-12(11)17-9-8-14/h4-7,10H,3,9H2,1-2H3,(H,15,16).
What are the key properties of N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide?
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide has a molecular weight of 248.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide is sourced from PubChem (CID 47004681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).