2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide

C11H12N2OS — CID 60692429

IUPAC2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1SCC#N
InChIInChI=1S/C11H12N2OS/c1-13(2)11(14)9-5-3-4-6-10(9)15-8-7-12/h3-6H,8H2,1-2H3
InChIKeyOIMBPDRFEKNVPZ-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.00
Rot. Bonds3

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

2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide (PubChem CID 60692429) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
PubChem CID60692429
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1SCC#N
InChIInChI=1S/C11H12N2OS/c1-13(2)11(14)9-5-3-4-6-10(9)15-8-7-12/h3-6H,8H2,1-2H3
InChIKeyOIMBPDRFEKNVPZ-UHFFFAOYSA-N
XLogP2.00
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
CID 60629698
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
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
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-bis(cyanomethyl)-2-propylsulfanylbenzamide
CID 17310338
N,N-dimethyl-2-phenylsulfanylbenzamide
CID 21402688
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66178952
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide (CID 60692429) is 2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccccc1SCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide?
The InChIKey is OIMBPDRFEKNVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-13(2)11(14)9-5-3-4-6-10(9)15-8-7-12/h3-6H,8H2,1-2H3.
What are the key properties of 2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide?
2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide has a molecular weight of 220.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide is sourced from PubChem (CID 60692429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).