N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide

C17H15BrN2OS — CID 8967245

IUPACN-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccccc2C#N)ccc1Br
InChIInChI=1S/C17H15BrN2OS/c1-12-8-15(6-7-16(12)18)20-17(21)11-22-10-14-5-3-2-4-13(14)9-19/h2-8H,10-11H2,1H3,(H,20,21)
InChIKeyZFKHJYCDVUQHGH-UHFFFAOYSA-N
MW375.29 g/mol
LogP4.50
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide

N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide (PubChem CID 8967245) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
PubChem CID8967245
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccccc2C#N)ccc1Br
InChIInChI=1S/C17H15BrN2OS/c1-12-8-15(6-7-16(12)18)20-17(21)11-22-10-14-5-3-2-4-13(14)9-19/h2-8H,10-11H2,1H3,(H,20,21)
InChIKeyZFKHJYCDVUQHGH-UHFFFAOYSA-N
XLogP4.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyanophenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967300
methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 8967384
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8967856
2-[(2-cyanophenyl)methylsulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 8967401
2-[(2-cyanophenyl)methylsulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 8967517
N-(4-bromo-3-methylphenyl)-2-[(2-methylphenyl)methylamino]acetamide
CID 108996610
2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8967393
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(4-bromo-3-methylphenyl)acetamide
CID 40695200
N-[(2R)-butan-2-yl]-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967589
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 8967350
N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide (CID 8967245) is N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide is Cc1cc(NC(=O)CSCc2ccccc2C#N)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide?
The InChIKey is ZFKHJYCDVUQHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-12-8-15(6-7-16(12)18)20-17(21)11-22-10-14-5-3-2-4-13(14)9-19/h2-8H,10-11H2,1H3,(H,20,21).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide has a molecular weight of 375.29 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 8967245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).