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

C9H17F3N2OS — CID 107479954

IUPAC3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-2-7(5-8(13)16)14(3-4-15)6-9(10,11)12/h7,15H,2-6H2,1H3,(H2,13,16)
InChIKeyMZVIHZOQLVPFDY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.30
Rot. Bonds7

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

3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide (PubChem CID 107479954) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide
PubChem CID107479954
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-2-7(5-8(13)16)14(3-4-15)6-9(10,11)12/h7,15H,2-6H2,1H3,(H2,13,16)
InChIKeyMZVIHZOQLVPFDY-UHFFFAOYSA-N
XLogP1.30
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.30
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]pentanethioamide?
The IUPAC name of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide (CID 107479954) is 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide.
What is the SMILES notation for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide?
The canonical SMILES for 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide is CCC(CC(N)=S)N(CCO)CC(F)(F)F.
What is the InChIKey of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide?
The InChIKey is MZVIHZOQLVPFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-2-7(5-8(13)16)14(3-4-15)6-9(10,11)12/h7,15H,2-6H2,1H3,(H2,13,16).
What are the key properties of 3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide?
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanethioamide has a molecular weight of 258.31 g/mol, XLogP of 1.30, 7 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]pentanethioamide is sourced from PubChem (CID 107479954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).