2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide

C11H12BrN3OS — CID 79533104

IUPAC2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CSc1cc(Br)ccc1N
InChIInChI=1S/C11H12BrN3OS/c12-8-2-3-9(14)10(6-8)17-7-11(16)15-5-1-4-13/h2-3,6H,1,5,7,14H2,(H,15,16)
InChIKeyRLFZZEUNIWZPMW-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.15
Rot. Bonds5

About 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide

2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide (PubChem CID 79533104) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide
PubChem CID79533104
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CSc1cc(Br)ccc1N
InChIInChI=1S/C11H12BrN3OS/c12-8-2-3-9(14)10(6-8)17-7-11(16)15-5-1-4-13/h2-3,6H,1,5,7,14H2,(H,15,16)
InChIKeyRLFZZEUNIWZPMW-UHFFFAOYSA-N
XLogP2.15
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid
CID 79532834
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 79533863
2-(2-amino-5-bromophenyl)sulfanyl-N-cyclopentylacetamide
CID 79533636
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 79533282
2-(2-amino-5-bromophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 79519416
2-(2-amino-5-bromophenyl)sulfanyl-N-(5-chloro-2-methylphenyl)acetamide
CID 79524833
2-(3-bromophenyl)-N-(3-cyanopropyl)acetamide
CID 55208949
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 79142889
2-(5-bromo-2-cyanoanilino)-N-(2-cyanoethyl)acetamide
CID 107797867
2-(2-amino-5-bromophenyl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 79533619
2-(2-amino-5-bromophenyl)sulfanyl-N-(2-bromo-4-methylphenyl)acetamide
CID 79519578
N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7892944

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide (CID 79533104) is 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CSc1cc(Br)ccc1N.
What is the InChIKey of 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide?
The InChIKey is RLFZZEUNIWZPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c12-8-2-3-9(14)10(6-8)17-7-11(16)15-5-1-4-13/h2-3,6H,1,5,7,14H2,(H,15,16).
What are the key properties of 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide?
2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide has a molecular weight of 314.21 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 79533104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).