2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide

C13H16N2O2S — CID 113278521

IUPAC2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
SMILESCC(CCO)NC(=O)c1ccccc1SCC#N
InChIInChI=1S/C13H16N2O2S/c1-10(6-8-16)15-13(17)11-4-2-3-5-12(11)18-9-7-14/h2-5,10,16H,6,8-9H2,1H3,(H,15,17)
InChIKeyGHVJAAJCRWJZBS-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.80
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide

2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide (PubChem CID 113278521) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
PubChem CID113278521
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
SMILESCC(CCO)NC(=O)c1ccccc1SCC#N
InChIInChI=1S/C13H16N2O2S/c1-10(6-8-16)15-13(17)11-4-2-3-5-12(11)18-9-7-14/h2-5,10,16H,6,8-9H2,1H3,(H,15,17)
InChIKeyGHVJAAJCRWJZBS-UHFFFAOYSA-N
XLogP1.80
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide
CID 42909036
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81076404
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66178952
2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
CID 60692429
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952
2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
CID 60629698
3-hydroxy-N-(4-hydroxybutan-2-yl)-2-methylbenzamide
CID 82839881

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide (CID 113278521) is 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide is CC(CCO)NC(=O)c1ccccc1SCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide?
The InChIKey is GHVJAAJCRWJZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10(6-8-16)15-13(17)11-4-2-3-5-12(11)18-9-7-14/h2-5,10,16H,6,8-9H2,1H3,(H,15,17).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide?
2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide has a molecular weight of 264.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide is sourced from PubChem (CID 113278521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).