2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide

C13H15BrN2OS — CID 114233632

IUPAC2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H15BrN2OS/c1-3-16(4-2)13(17)9-18-11-6-5-10(8-15)12(14)7-11/h5-7H,3-4,9H2,1-2H3
InChIKeyRKZNTMJQDDSVCD-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.28
Rot. Bonds5

About 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide

2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide (PubChem CID 114233632) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide
PubChem CID114233632
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H15BrN2OS/c1-3-16(4-2)13(17)9-18-11-6-5-10(8-15)12(14)7-11/h5-7H,3-4,9H2,1-2H3
InChIKeyRKZNTMJQDDSVCD-UHFFFAOYSA-N
XLogP3.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide (CID 114233632) is 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide?
The InChIKey is RKZNTMJQDDSVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-3-16(4-2)13(17)9-18-11-6-5-10(8-15)12(14)7-11/h5-7H,3-4,9H2,1-2H3.
What are the key properties of 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide?
2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide has a molecular weight of 327.25 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyanophenyl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 114233632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).