N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide

C15H11BrN2OS — CID 104880146

IUPACN-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C15H11BrN2OS/c1-20-13-6-3-10(4-7-13)15(19)18-14-8-12(16)5-2-11(14)9-17/h2-8H,1H3,(H,18,19)
InChIKeyTYPXAIWBBOXFJD-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.29
Rot. Bonds3

About N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide

N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide (PubChem CID 104880146) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide
PubChem CID104880146
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC NameN-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C15H11BrN2OS/c1-20-13-6-3-10(4-7-13)15(19)18-14-8-12(16)5-2-11(14)9-17/h2-8H,1H3,(H,18,19)
InChIKeyTYPXAIWBBOXFJD-UHFFFAOYSA-N
XLogP4.29
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide
CID 107796910
N-(5-bromo-2-cyanophenyl)-2-methylsulfanylbenzamide
CID 104880187
N-(5-bromo-2-cyanophenyl)-3-chloro-4-fluorobenzamide
CID 104880414
4-amino-N-(5-bromo-2-cyanophenyl)-3-fluorobenzamide
CID 107796954
3-amino-4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 107796982
N-(5-bromo-2-cyanophenyl)-2-methylsulfanylacetamide
CID 104880341
N-(5-bromo-2-cyanophenyl)-3-methoxy-4-methylbenzamide
CID 104880206
3-bromo-N-(5-bromo-2-cyanophenyl)-5-chlorobenzamide
CID 107938883
N-(5-bromo-2-cyanophenyl)-3-hydroxybenzamide
CID 107798309
4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 107797419
4-amino-N-(5-bromo-2-cyanophenyl)-3-chlorobenzamide
CID 107796977

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide (CID 104880146) is N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2cc(Br)ccc2C#N)cc1.
What is the InChIKey of N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide?
The InChIKey is TYPXAIWBBOXFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c1-20-13-6-3-10(4-7-13)15(19)18-14-8-12(16)5-2-11(14)9-17/h2-8H,1H3,(H,18,19).
What are the key properties of N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide?
N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide has a molecular weight of 347.24 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 104880146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).