N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide

C13H16BrNOS — CID 65499513

IUPACN-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C1CCCS1
InChIInChI=1S/C13H16BrNOS/c1-8-6-10(14)7-9(2)12(8)15-13(16)11-4-3-5-17-11/h6-7,11H,3-5H2,1-2H3,(H,15,16)
InChIKeyLDXJPMVXVGNZRT-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.90
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide

N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide (PubChem CID 65499513) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide
PubChem CID65499513
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C1CCCS1
InChIInChI=1S/C13H16BrNOS/c1-8-6-10(14)7-9(2)12(8)15-13(16)11-4-3-5-17-11/h6-7,11H,3-5H2,1-2H3,(H,15,16)
InChIKeyLDXJPMVXVGNZRT-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide
CID 80594661
N-(2,4-dimethylphenyl)thiolane-2-carboxamide
CID 110857194
N-(4-bromo-2,6-dimethylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103760710
N-(6-chloro-5-methyl-3-pyridinyl)thiolane-2-carboxamide
CID 103745323
N-(2-amino-4,5-dimethylphenyl)thiane-2-carboxamide
CID 80594405
(3S)-N-(4-bromo-2,6-dimethylphenyl)piperidine-3-carboxamide
CID 28562759
N-(4-bromo-2,6-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 25249643
N-(4-bromo-2,6-dimethylphenyl)-2-cyclobutylacetamide
CID 103714250
2,3-dimethyl-5-(thiane-2-carbonylamino)benzoic acid
CID 80594176
N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
CID 47223457
N-(4-bromo-2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47223501
N-(4-bromo-2,6-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 3130752

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide (CID 65499513) is N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide is Cc1cc(Br)cc(C)c1NC(=O)C1CCCS1.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide?
The InChIKey is LDXJPMVXVGNZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-8-6-10(14)7-9(2)12(8)15-13(16)11-4-3-5-17-11/h6-7,11H,3-5H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide?
N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide has a molecular weight of 314.25 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)thiolane-2-carboxamide is sourced from PubChem (CID 65499513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).