3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide

C11H11BrN2OS — CID 86160996

IUPAC3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide
SMILESCCSC(C#N)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H11BrN2OS/c1-2-16-10(7-13)14-11(15)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3,(H,14,15)
InChIKeyIUMBEQRNQSAWOG-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.78
Rot. Bonds4

About 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide

3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide (PubChem CID 86160996) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide
PubChem CID86160996
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide
SMILESCCSC(C#N)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H11BrN2OS/c1-2-16-10(7-13)14-11(15)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3,(H,14,15)
InChIKeyIUMBEQRNQSAWOG-UHFFFAOYSA-N
XLogP2.78
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-bromobenzoyl)amino]-2-cyanoacetate
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide (CID 86160996) is 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide is CCSC(C#N)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide?
The InChIKey is IUMBEQRNQSAWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-2-16-10(7-13)14-11(15)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3,(H,14,15).
What are the key properties of 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide?
3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide has a molecular weight of 299.19 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[cyano(ethylsulfanyl)methyl]benzamide is sourced from PubChem (CID 86160996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).