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

C9H17F3N2OS — CID 61490930

IUPAC3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
SMILESCN(CCCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C9H17F3N2OS/c1-14(5-3-8(13)16)4-2-6-15-7-9(10,11)12/h2-7H2,1H3,(H2,13,16)
InChIKeyOOWLXVBXFNZYQY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.56
Rot. Bonds8

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

3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide (PubChem CID 61490930) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
PubChem CID61490930
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
SMILESCN(CCCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C9H17F3N2OS/c1-14(5-3-8(13)16)4-2-6-15-7-9(10,11)12/h2-7H2,1H3,(H2,13,16)
InChIKeyOOWLXVBXFNZYQY-UHFFFAOYSA-N
XLogP1.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.56
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-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The IUPAC name of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide (CID 61490930) is 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide.
What is the SMILES notation for 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The canonical SMILES for 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide is CN(CCCOCC(F)(F)F)CCC(N)=S.
What is the InChIKey of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The InChIKey is OOWLXVBXFNZYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-14(5-3-8(13)16)4-2-6-15-7-9(10,11)12/h2-7H2,1H3,(H2,13,16).
What are the key properties of 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide has a molecular weight of 258.31 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide is sourced from PubChem (CID 61490930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).