3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide

C10H19F3N2OS — CID 54987770

IUPAC3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide
SMILESCCN(CCOCC(F)(F)F)CC(C)C(N)=S
InChIInChI=1S/C10H19F3N2OS/c1-3-15(6-8(2)9(14)17)4-5-16-7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,17)
InChIKeyPJLMGIVUEAHMCF-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.81
Rot. Bonds8

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

3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide (PubChem CID 54987770) has the molecular formula C10H19F3N2OS and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide
PubChem CID54987770
Molecular FormulaC10H19F3N2OS
Molecular Weight272.34 g/mol
Exact Mass272.12
IUPAC Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide
SMILESCCN(CCOCC(F)(F)F)CC(C)C(N)=S
InChIInChI=1S/C10H19F3N2OS/c1-3-15(6-8(2)9(14)17)4-5-16-7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,17)
InChIKeyPJLMGIVUEAHMCF-UHFFFAOYSA-N
XLogP1.81
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.81
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-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide (CID 54987770) is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide is CCN(CCOCC(F)(F)F)CC(C)C(N)=S.
What is the InChIKey of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide?
The InChIKey is PJLMGIVUEAHMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2OS/c1-3-15(6-8(2)9(14)17)4-5-16-7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,17).
What are the key properties of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide?
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide has a molecular weight of 272.34 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-2-methylpropanethioamide is sourced from PubChem (CID 54987770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).