N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide

C8H13F3N2OS2 — CID 106428279

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CSCCN1
InChIInChI=1S/C8H13F3N2OS2/c9-8(10,11)16-4-2-13-7(14)6-5-15-3-1-12-6/h6,12H,1-5H2,(H,13,14)
InChIKeyMIRVLCJAPJQZOB-UHFFFAOYSA-N
MW274.33 g/mol
LogP1.06
Rot. Bonds4

About N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide

N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide (PubChem CID 106428279) has the molecular formula C8H13F3N2OS2 and a molecular weight of 274.33 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide
PubChem CID106428279
Molecular FormulaC8H13F3N2OS2
Molecular Weight274.33 g/mol
Exact Mass274.04
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CSCCN1
InChIInChI=1S/C8H13F3N2OS2/c9-8(10,11)16-4-2-13-7(14)6-5-15-3-1-12-6/h6,12H,1-5H2,(H,13,14)
InChIKeyMIRVLCJAPJQZOB-UHFFFAOYSA-N
XLogP1.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfanylethyl)thiomorpholine-3-carboxamide
CID 82917884
(2R)-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 103795366
N-(2-aminoethyl)thiomorpholine-3-carboxamide
CID 82908482
N-(3-methylsulfanylpropyl)thiomorpholine-3-carboxamide
CID 82917885
N-(2-prop-2-ynylsulfanylethyl)thiomorpholine-3-carboxamide
CID 106427953
N-(2,2,3,3-tetrafluoropropyl)thiomorpholine-3-carboxamide
CID 106291830
N-(2-phenylsulfanylethyl)thiomorpholine-3-carboxamide
CID 82908901
N-[2-(dimethylcarbamoylamino)ethyl]thiomorpholine-3-carboxamide
CID 83111071
N-[2-(4-methylcyclohexyl)ethyl]thiomorpholine-3-carboxamide
CID 82917563
N-[2-(2-hydroxyethoxy)ethyl]thiomorpholine-3-carboxamide
CID 82908917
5-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2-carboxamide
CID 106428188
N-prop-2-ynylthiomorpholine-3-carboxamide
CID 82905662

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide (CID 106428279) is N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide is O=C(NCCSC(F)(F)F)C1CSCCN1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide?
The InChIKey is MIRVLCJAPJQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS2/c9-8(10,11)16-4-2-13-7(14)6-5-15-3-1-12-6/h6,12H,1-5H2,(H,13,14).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide?
N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide has a molecular weight of 274.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 106428279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).