N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide

C12H13BrFNOS — CID 91475920

IUPACN-(4-bromo-2-fluorophenyl)thiane-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)C1CCSCC1
InChIInChI=1S/C12H13BrFNOS/c13-9-1-2-11(10(14)7-9)15-12(16)8-3-5-17-6-4-8/h1-2,7-8H,3-6H2,(H,15,16)
InChIKeyUBILHUYEGZLFKM-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.67
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide

N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide (PubChem CID 91475920) has the molecular formula C12H13BrFNOS and a molecular weight of 318.21 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)thiane-4-carboxamide
PubChem CID91475920
Molecular FormulaC12H13BrFNOS
Molecular Weight318.21 g/mol
Exact Mass316.99
IUPAC NameN-(4-bromo-2-fluorophenyl)thiane-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)C1CCSCC1
InChIInChI=1S/C12H13BrFNOS/c13-9-1-2-11(10(14)7-9)15-12(16)8-3-5-17-6-4-8/h1-2,7-8H,3-6H2,(H,15,16)
InChIKeyUBILHUYEGZLFKM-UHFFFAOYSA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-(4-bromophenyl)-2-((4-fluorophenyl)thio)acetamide
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N-(4-bromo-2-fluorophenyl)-2-ethylbutanamide
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N-(4-bromo-2-fluorophenyl)-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide (CID 91475920) is N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide is O=C(Nc1ccc(Br)cc1F)C1CCSCC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide?
The InChIKey is UBILHUYEGZLFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNOS/c13-9-1-2-11(10(14)7-9)15-12(16)8-3-5-17-6-4-8/h1-2,7-8H,3-6H2,(H,15,16).
What are the key properties of N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide?
N-(4-bromo-2-fluorophenyl)thiane-4-carboxamide has a molecular weight of 318.21 g/mol, XLogP of 3.67, 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-fluorophenyl)thiane-4-carboxamide is sourced from PubChem (CID 91475920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).