3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide

C11H19F3N2O2S — CID 103368843

IUPAC3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide
SMILESCN(CC(C(N)=S)C(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C11H19F3N2O2S/c1-16(6-8(9(15)19)11(12,13)14)7-10(17)2-4-18-5-3-10/h8,17H,2-7H2,1H3,(H2,15,19)
InChIKeyOGYHZBFFQDNSJF-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.92
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide

3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide (PubChem CID 103368843) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide
PubChem CID103368843
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide
SMILESCN(CC(C(N)=S)C(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C11H19F3N2O2S/c1-16(6-8(9(15)19)11(12,13)14)7-10(17)2-4-18-5-3-10/h8,17H,2-7H2,1H3,(H2,15,19)
InChIKeyOGYHZBFFQDNSJF-UHFFFAOYSA-N
XLogP0.92
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide with MolForge

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Related Compounds

4-[[[2-(Aminomethyl)-3,3,3-trifluoropropyl]-methylamino]methyl]oxan-4-ol
CID 103366484
3,3,3-Trifluoro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]propanethioamide
CID 113807840
4-[[(4-Amino-1,1,1-trifluorobutan-2-yl)-methylamino]methyl]oxan-4-ol
CID 114948583
4-[(4-Hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethylbutanethioamide
CID 113654622
3-[(4-Hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
CID 114949534
3-[(4-Hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide
CID 114949537
2-[(4-Hydroxyoxan-4-yl)methyl-methylamino]ethanethioamide
CID 114949542
5-[(4-Hydroxyoxan-4-yl)methyl-methylamino]pentanethioamide
CID 114949546
3-[(4-Hydroxyoxan-4-yl)methyl-methylamino]-2-methylpropanethioamide
CID 114949549
4-[(4-Hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
CID 114949550
3-[(4-Hydroxyoxan-4-yl)methyl-methylamino]propanethioamide
CID 114949553

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide (CID 103368843) is 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide is CN(CC(C(N)=S)C(F)(F)F)CC1(O)CCOCC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide?
The InChIKey is OGYHZBFFQDNSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c1-16(6-8(9(15)19)11(12,13)14)7-10(17)2-4-18-5-3-10/h8,17H,2-7H2,1H3,(H2,15,19).
What are the key properties of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide has a molecular weight of 300.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide is sourced from PubChem (CID 103368843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).