N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide

C9H7BrN2OS — CID 168523579

IUPACN-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(Br)cc1S
InChIInChI=1S/C9H7BrN2OS/c10-6-1-2-7(8(14)5-6)12-9(13)3-4-11/h1-2,5,14H,3H2,(H,12,13)
InChIKeyUGNLAUNZRQKBOA-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.59
Rot. Bonds2

About N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide

N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide (PubChem CID 168523579) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide
PubChem CID168523579
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC NameN-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(Br)cc1S
InChIInChI=1S/C9H7BrN2OS/c10-6-1-2-7(8(14)5-6)12-9(13)3-4-11/h1-2,5,14H,3H2,(H,12,13)
InChIKeyUGNLAUNZRQKBOA-UHFFFAOYSA-N
XLogP2.59
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-cyanoacetamide
CID 43347407
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168609986
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761
N-(3-bromophenyl)-2-cyanoacetamide
CID 846049
N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide
CID 168521022
N-(5-bromo-2-morpholin-4-ylphenyl)-2-cyanoacetamide
CID 86797592
N-(2-bromo-5-fluorophenyl)-2-cyanoacetamide
CID 83317310
N-(2-bromo-5-chlorophenyl)-2-cyanoacetamide
CID 81270486
4-bromo-N-(4-bromo-2-cyanophenyl)-2-sulfanylbenzamide
CID 107033617
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
N-(2-bromo-4-fluoro-3-methylphenyl)-2-cyanoacetamide
CID 168522520
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide?
The IUPAC name of N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide (CID 168523579) is N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide.
What is the SMILES notation for N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide?
The canonical SMILES for N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide is N#CCC(=O)Nc1ccc(Br)cc1S.
What is the InChIKey of N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide?
The InChIKey is UGNLAUNZRQKBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c10-6-1-2-7(8(14)5-6)12-9(13)3-4-11/h1-2,5,14H,3H2,(H,12,13).
What are the key properties of N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide?
N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide has a molecular weight of 271.14 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide is sourced from PubChem (CID 168523579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).