N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide

C11H11BrN2OS — CID 82531499

IUPACN-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide
SMILESN#CCCSCC(=O)Nc1ccccc1Br
InChIInChI=1S/C11H11BrN2OS/c12-9-4-1-2-5-10(9)14-11(15)8-16-7-3-6-13/h1-2,4-5H,3,7-8H2,(H,14,15)
InChIKeyPMBBHUMEUQEDNJ-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.03
Rot. Bonds5

About N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide

N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide (PubChem CID 82531499) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide
PubChem CID82531499
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC NameN-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide
SMILESN#CCCSCC(=O)Nc1ccccc1Br
InChIInChI=1S/C11H11BrN2OS/c12-9-4-1-2-5-10(9)14-11(15)8-16-7-3-6-13/h1-2,4-5H,3,7-8H2,(H,14,15)
InChIKeyPMBBHUMEUQEDNJ-UHFFFAOYSA-N
XLogP3.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 1278117
N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82181411
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-bromophenyl)acetamide
CID 66226971
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40913778
[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60641891
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 75467270
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
N-(2-bromophenyl)-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetamide
CID 3318729
N-(2-bromophenyl)-2-(2-methylsulfanylethylamino)acetamide
CID 60646717
N-(2-bromophenyl)-2-(2-cyanoanilino)acetamide
CID 28580893

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide?
The IUPAC name of N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide (CID 82531499) is N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide is N#CCCSCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide?
The InChIKey is PMBBHUMEUQEDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c12-9-4-1-2-5-10(9)14-11(15)8-16-7-3-6-13/h1-2,4-5H,3,7-8H2,(H,14,15).
What are the key properties of N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide?
N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide has a molecular weight of 299.19 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide is sourced from PubChem (CID 82531499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).