2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide

C12H12F2N2O2S — CID 2823840

IUPAC2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2N2O2S/c13-8-1-2-9(10(14)7-8)11(17)15-12(19)16-3-5-18-6-4-16/h1-2,7H,3-6H2,(H,15,17,19)
InChIKeyQUSNOHODBLVGFI-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.31
Rot. Bonds1

About 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide

2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide (PubChem CID 2823840) has the molecular formula C12H12F2N2O2S and a molecular weight of 286.30 g/mol. Its IUPAC name is 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide
PubChem CID2823840
Molecular FormulaC12H12F2N2O2S
Molecular Weight286.30 g/mol
Exact Mass286.06
IUPAC Name2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2N2O2S/c13-8-1-2-9(10(14)7-8)11(17)15-12(19)16-3-5-18-6-4-16/h1-2,7H,3-6H2,(H,15,17,19)
InChIKeyQUSNOHODBLVGFI-UHFFFAOYSA-N
XLogP1.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide?
The IUPAC name of 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide (CID 2823840) is 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide.
What is the SMILES notation for 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide?
The canonical SMILES for 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide is O=C(NC(=S)N1CCOCC1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide?
The InChIKey is QUSNOHODBLVGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S/c13-8-1-2-9(10(14)7-8)11(17)15-12(19)16-3-5-18-6-4-16/h1-2,7H,3-6H2,(H,15,17,19).
What are the key properties of 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide?
2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide has a molecular weight of 286.30 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(morpholine-4-carbothioyl)benzamide is sourced from PubChem (CID 2823840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).