N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide

C13H16BrNOS — CID 103582040

IUPACN-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide
SMILESCc1cc(NC(=O)C2CCSC2)cc(C)c1Br
InChIInChI=1S/C13H16BrNOS/c1-8-5-11(6-9(2)12(8)14)15-13(16)10-3-4-17-7-10/h5-6,10H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyAVGZCMXGGQEWQO-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.76
Rot. Bonds2

About N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide

N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide (PubChem CID 103582040) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide
PubChem CID103582040
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide
SMILESCc1cc(NC(=O)C2CCSC2)cc(C)c1Br
InChIInChI=1S/C13H16BrNOS/c1-8-5-11(6-9(2)12(8)14)15-13(16)10-3-4-17-7-10/h5-6,10H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyAVGZCMXGGQEWQO-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-amino-2-bromo-4-methylphenyl)thiolane-3-carboxamide
CID 113456207
N-(4-bromo-3-chlorophenyl)thiolane-3-carboxamide
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3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107577238
N-(4-bromo-3,5-dimethylphenyl)-1,3-thiazolidine-4-carboxamide
CID 107574265
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
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(3R)-N-(5-fluoro-3-pyridinyl)thiolane-3-carboxamide
CID 129349225
N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide
CID 110859499
4-methyl-3-(thiolane-3-carbonylamino)thiophene-2-carboxylic acid
CID 114914741
N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]thiolane-3-carboxamide
CID 77021466
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107571596
N-(4-acetamidophenyl)thiane-3-carboxamide
CID 110861474
N-(2-methyl-6-propan-2-ylphenyl)thiolane-3-carboxamide
CID 110858311

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide (CID 103582040) is N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide is Cc1cc(NC(=O)C2CCSC2)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide?
The InChIKey is AVGZCMXGGQEWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-8-5-11(6-9(2)12(8)14)15-13(16)10-3-4-17-7-10/h5-6,10H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide?
N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide has a molecular weight of 314.25 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)thiolane-3-carboxamide is sourced from PubChem (CID 103582040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).