N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide

C11H12F2N2OS — CID 103097718

IUPACN-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide
SMILESO=C(Nc1ccc(F)nc1F)C1CCCCS1
InChIInChI=1S/C11H12F2N2OS/c12-9-5-4-7(10(13)15-9)14-11(16)8-3-1-2-6-17-8/h4-5,8H,1-3,6H2,(H,14,16)
InChIKeyJDHMIAMLNWWPJT-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.58
Rot. Bonds2

About N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide

N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide (PubChem CID 103097718) has the molecular formula C11H12F2N2OS and a molecular weight of 258.29 g/mol. Its IUPAC name is N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide
PubChem CID103097718
Molecular FormulaC11H12F2N2OS
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC NameN-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide
SMILESO=C(Nc1ccc(F)nc1F)C1CCCCS1
InChIInChI=1S/C11H12F2N2OS/c12-9-5-4-7(10(13)15-9)14-11(16)8-3-1-2-6-17-8/h4-5,8H,1-3,6H2,(H,14,16)
InChIKeyJDHMIAMLNWWPJT-UHFFFAOYSA-N
XLogP2.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide?
The IUPAC name of N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide (CID 103097718) is N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide.
What is the SMILES notation for N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide?
The canonical SMILES for N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide is O=C(Nc1ccc(F)nc1F)C1CCCCS1.
What is the InChIKey of N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide?
The InChIKey is JDHMIAMLNWWPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2OS/c12-9-5-4-7(10(13)15-9)14-11(16)8-3-1-2-6-17-8/h4-5,8H,1-3,6H2,(H,14,16).
What are the key properties of N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide?
N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide has a molecular weight of 258.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluoro-3-pyridinyl)thiane-2-carboxamide is sourced from PubChem (CID 103097718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).