3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide

C11H19F3N2OS — CID 103368594

IUPAC3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide
SMILESCN(CC1CCCCO1)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c1-16(6-8-4-2-3-5-17-8)7-9(10(15)18)11(12,13)14/h8-9H,2-7H2,1H3,(H2,15,18)
InChIKeyOLWHBKZENDFMRZ-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.95
Rot. Bonds5

About 3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide

3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide (PubChem CID 103368594) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide
PubChem CID103368594
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide
SMILESCN(CC1CCCCO1)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c1-16(6-8-4-2-3-5-17-8)7-9(10(15)18)11(12,13)14/h8-9H,2-7H2,1H3,(H2,15,18)
InChIKeyOLWHBKZENDFMRZ-UHFFFAOYSA-N
XLogP1.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.95
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-[[methyl(oxan-2-ylmethyl)amino]methyl]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-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide (CID 103368594) is 3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide is CN(CC1CCCCO1)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide?
The InChIKey is OLWHBKZENDFMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-16(6-8-4-2-3-5-17-8)7-9(10(15)18)11(12,13)14/h8-9H,2-7H2,1H3,(H2,15,18).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide has a molecular weight of 284.35 g/mol, XLogP of 1.95, 5 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-[[methyl(oxan-2-ylmethyl)amino]methyl]propanethioamide is sourced from PubChem (CID 103368594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).