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

C7H13F3N2OS — CID 107479956

IUPAC2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide
SMILESCC(C(N)=S)N(CCO)CC(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c1-5(6(11)14)12(2-3-13)4-7(8,9)10/h5,13H,2-4H2,1H3,(H2,11,14)
InChIKeyWIZJOLPDFNGVSH-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.52
Rot. Bonds5

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

2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide (PubChem CID 107479956) has the molecular formula C7H13F3N2OS and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide.

Molecular Properties

Compound Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide
PubChem CID107479956
Molecular FormulaC7H13F3N2OS
Molecular Weight230.25 g/mol
Exact Mass230.07
IUPAC Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide
SMILESCC(C(N)=S)N(CCO)CC(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c1-5(6(11)14)12(2-3-13)4-7(8,9)10/h5,13H,2-4H2,1H3,(H2,11,14)
InChIKeyWIZJOLPDFNGVSH-UHFFFAOYSA-N
XLogP0.52
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide?
The IUPAC name of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide (CID 107479956) is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide.
What is the SMILES notation for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide?
The canonical SMILES for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide is CC(C(N)=S)N(CCO)CC(F)(F)F.
What is the InChIKey of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide?
The InChIKey is WIZJOLPDFNGVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2OS/c1-5(6(11)14)12(2-3-13)4-7(8,9)10/h5,13H,2-4H2,1H3,(H2,11,14).
What are the key properties of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide?
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide has a molecular weight of 230.25 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanethioamide is sourced from PubChem (CID 107479956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).