3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide

C8H13F3N2OS — CID 103368471

IUPAC3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide
SMILESNC(=S)C(CN1CCOCC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)6(7(12)15)5-13-1-3-14-4-2-13/h6H,1-5H2,(H2,12,15)
InChIKeyLPHWZOKLPQFTJF-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.78
Rot. Bonds3

About 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide

3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide (PubChem CID 103368471) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide
PubChem CID103368471
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide
SMILESNC(=S)C(CN1CCOCC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)6(7(12)15)5-13-1-3-14-4-2-13/h6H,1-5H2,(H2,12,15)
InChIKeyLPHWZOKLPQFTJF-UHFFFAOYSA-N
XLogP0.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide (CID 103368471) is 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide is NC(=S)C(CN1CCOCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide?
The InChIKey is LPHWZOKLPQFTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c9-8(10,11)6(7(12)15)5-13-1-3-14-4-2-13/h6H,1-5H2,(H2,12,15).
What are the key properties of 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide?
3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide has a molecular weight of 242.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(morpholin-4-ylmethyl)propanethioamide is sourced from PubChem (CID 103368471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).