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

C8H15F3N2OS — CID 107479969

IUPAC2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCCC(C(N)=S)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-2-6(7(12)15)13(3-4-14)5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,15)
InChIKeyHOBYYHJIGNUDAZ-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.91
Rot. Bonds6

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

2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide (PubChem CID 107479969) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide.

Molecular Properties

Compound Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide
PubChem CID107479969
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCCC(C(N)=S)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-2-6(7(12)15)13(3-4-14)5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,15)
InChIKeyHOBYYHJIGNUDAZ-UHFFFAOYSA-N
XLogP0.91
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.91
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]butanethioamide?
The IUPAC name of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide (CID 107479969) is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide.
What is the SMILES notation for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The canonical SMILES for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide is CCC(C(N)=S)N(CCO)CC(F)(F)F.
What is the InChIKey of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The InChIKey is HOBYYHJIGNUDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-2-6(7(12)15)13(3-4-14)5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,15).
What are the key properties of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide?
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]butanethioamide has a molecular weight of 244.28 g/mol, XLogP of 0.91, 6 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]butanethioamide is sourced from PubChem (CID 107479969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).