2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide

C16H20F2N2O2S — CID 56824250

IUPAC2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide
SMILESO=C(NC1CCSCC1)N1CCOC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H20F2N2O2S/c17-13-2-1-11(9-14(13)18)15-10-20(5-6-22-15)16(21)19-12-3-7-23-8-4-12/h1-2,9,12,15H,3-8,10H2,(H,19,21)
InChIKeyOTIOAORUPNAYNU-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.94
Rot. Bonds2

About 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide

2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide (PubChem CID 56824250) has the molecular formula C16H20F2N2O2S and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide
PubChem CID56824250
Molecular FormulaC16H20F2N2O2S
Molecular Weight342.41 g/mol
Exact Mass342.12
IUPAC Name2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide
SMILESO=C(NC1CCSCC1)N1CCOC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H20F2N2O2S/c17-13-2-1-11(9-14(13)18)15-10-20(5-6-22-15)16(21)19-12-3-7-23-8-4-12/h1-2,9,12,15H,3-8,10H2,(H,19,21)
InChIKeyOTIOAORUPNAYNU-UHFFFAOYSA-N
XLogP2.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide (CID 56824250) is 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide is O=C(NC1CCSCC1)N1CCOC(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide?
The InChIKey is OTIOAORUPNAYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2S/c17-13-2-1-11(9-14(13)18)15-10-20(5-6-22-15)16(21)19-12-3-7-23-8-4-12/h1-2,9,12,15H,3-8,10H2,(H,19,21).
What are the key properties of 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide?
2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide has a molecular weight of 342.41 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-(thian-4-yl)morpholine-4-carboxamide is sourced from PubChem (CID 56824250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).