2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide

C14H18N2O2S — CID 79380868

IUPAC2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)O)C(=O)c1ccccc1SCC#N
InChIInChI=1S/C14H18N2O2S/c1-14(2,18)10-16(3)13(17)11-6-4-5-7-12(11)19-9-8-15/h4-7,18H,9-10H2,1-3H3
InChIKeyLUXWXEDPKYZVGY-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.15
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide

2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide (PubChem CID 79380868) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
PubChem CID79380868
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)O)C(=O)c1ccccc1SCC#N
InChIInChI=1S/C14H18N2O2S/c1-14(2,18)10-16(3)13(17)11-6-4-5-7-12(11)19-9-8-15/h4-7,18H,9-10H2,1-3H3
InChIKeyLUXWXEDPKYZVGY-UHFFFAOYSA-N
XLogP2.15
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
CID 60692429
2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
CID 60629698
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66178952
2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712529
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 13214665
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-(4-methylbenzoyl)benzamide
CID 111697880
N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
CID 17310338
3-amino-2-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 113367038
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide (CID 79380868) is 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide is CN(CC(C)(C)O)C(=O)c1ccccc1SCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
The InChIKey is LUXWXEDPKYZVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,18)10-16(3)13(17)11-6-4-5-7-12(11)19-9-8-15/h4-7,18H,9-10H2,1-3H3.
What are the key properties of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide has a molecular weight of 278.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide is sourced from PubChem (CID 79380868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).