N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide

C13H16F2N2OS — CID 47332569

IUPACN-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide
SMILESO=C(NCCc1c(F)cccc1F)N1CCSCC1
InChIInChI=1S/C13H16F2N2OS/c14-11-2-1-3-12(15)10(11)4-5-16-13(18)17-6-8-19-9-7-17/h1-3H,4-9H2,(H,16,18)
InChIKeyGOXQQIZWDGHIDV-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.27
Rot. Bonds3

About N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide

N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide (PubChem CID 47332569) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide
PubChem CID47332569
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide
SMILESO=C(NCCc1c(F)cccc1F)N1CCSCC1
InChIInChI=1S/C13H16F2N2OS/c14-11-2-1-3-12(15)10(11)4-5-16-13(18)17-6-8-19-9-7-17/h1-3H,4-9H2,(H,16,18)
InChIKeyGOXQQIZWDGHIDV-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide (CID 47332569) is N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide is O=C(NCCc1c(F)cccc1F)N1CCSCC1.
What is the InChIKey of N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide?
The InChIKey is GOXQQIZWDGHIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c14-11-2-1-3-12(15)10(11)4-5-16-13(18)17-6-8-19-9-7-17/h1-3H,4-9H2,(H,16,18).
What are the key properties of N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide?
N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide has a molecular weight of 286.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)ethyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 47332569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).