3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide

C8H15F3N2OS — CID 61490397

IUPAC3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
SMILESCN(CCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C8H15F3N2OS/c1-13(3-2-7(12)15)4-5-14-6-8(9,10)11/h2-6H2,1H3,(H2,12,15)
InChIKeySQFDBEDSXXQLEU-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.17
Rot. Bonds7

About 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide

3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide (PubChem CID 61490397) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
PubChem CID61490397
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
SMILESCN(CCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C8H15F3N2OS/c1-13(3-2-7(12)15)4-5-14-6-8(9,10)11/h2-6H2,1H3,(H2,12,15)
InChIKeySQFDBEDSXXQLEU-UHFFFAOYSA-N
XLogP1.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
The IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide (CID 61490397) is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide.
What is the SMILES notation for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
The canonical SMILES for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide is CN(CCOCC(F)(F)F)CCC(N)=S.
What is the InChIKey of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
The InChIKey is SQFDBEDSXXQLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-13(3-2-7(12)15)4-5-14-6-8(9,10)11/h2-6H2,1H3,(H2,12,15).
What are the key properties of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide has a molecular weight of 244.28 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide is sourced from PubChem (CID 61490397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).