3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide

C7H13F3N2OS — CID 107479946

IUPAC3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide
SMILESNC(=S)CCN(CCO)CC(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c8-7(9,10)5-12(3-4-13)2-1-6(11)14/h13H,1-5H2,(H2,11,14)
InChIKeySTERGRQYBNNDBA-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.52
Rot. Bonds6

About 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide

3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide (PubChem CID 107479946) has the molecular formula C7H13F3N2OS and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide
PubChem CID107479946
Molecular FormulaC7H13F3N2OS
Molecular Weight230.25 g/mol
Exact Mass230.07
IUPAC Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide
SMILESNC(=S)CCN(CCO)CC(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c8-7(9,10)5-12(3-4-13)2-1-6(11)14/h13H,1-5H2,(H2,11,14)
InChIKeySTERGRQYBNNDBA-UHFFFAOYSA-N
XLogP0.52
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide?
The IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide (CID 107479946) is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide?
The canonical SMILES for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide is NC(=S)CCN(CCO)CC(F)(F)F.
What is the InChIKey of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide?
The InChIKey is STERGRQYBNNDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2OS/c8-7(9,10)5-12(3-4-13)2-1-6(11)14/h13H,1-5H2,(H2,11,14).
What are the key properties of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide?
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide has a molecular weight of 230.25 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide is sourced from PubChem (CID 107479946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).