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

C11H21F3N2O2S — CID 63284968

IUPAC3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
SMILESCOCCN(CCCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C11H21F3N2O2S/c1-17-8-6-16(5-3-10(15)19)4-2-7-18-9-11(12,13)14/h2-9H2,1H3,(H2,15,19)
InChIKeyIWHPPTBQMBMCIS-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.58
Rot. Bonds11

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

3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide (PubChem CID 63284968) has the molecular formula C11H21F3N2O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
PubChem CID63284968
Molecular FormulaC11H21F3N2O2S
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC Name3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
SMILESCOCCN(CCCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C11H21F3N2O2S/c1-17-8-6-16(5-3-10(15)19)4-2-7-18-9-11(12,13)14/h2-9H2,1H3,(H2,15,19)
InChIKeyIWHPPTBQMBMCIS-UHFFFAOYSA-N
XLogP1.58
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The IUPAC name of 3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide (CID 63284968) is 3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The canonical SMILES for 3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide is COCCN(CCCOCC(F)(F)F)CCC(N)=S.
What is the InChIKey of 3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The InChIKey is IWHPPTBQMBMCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2S/c1-17-8-6-16(5-3-10(15)19)4-2-7-18-9-11(12,13)14/h2-9H2,1H3,(H2,15,19).
What are the key properties of 3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide has a molecular weight of 302.36 g/mol, XLogP of 1.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide is sourced from PubChem (CID 63284968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).