N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide

C13H16N2OS — CID 94336055

IUPACN-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
SMILESCC[C@@H](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)/t10-/m1/s1
InChIKeyLJKKNRNPVCYDDQ-SNVBAGLBSA-N
MW248.35 g/mol
LogP2.83
Rot. Bonds5

About N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide

N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide (PubChem CID 94336055) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
PubChem CID94336055
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
SMILESCC[C@@H](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)/t10-/m1/s1
InChIKeyLJKKNRNPVCYDDQ-SNVBAGLBSA-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

Analyze N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
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-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide (CID 94336055) is N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide is CC[C@@H](C)NC(=O)c1ccccc1SCC#N.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide?
The InChIKey is LJKKNRNPVCYDDQ-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide?
N-[(2R)-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-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide is sourced from PubChem (CID 94336055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).