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

C10H19F3N2OS — CID 54997910

IUPAC3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
SMILESCC(C)N(CCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C10H19F3N2OS/c1-8(2)15(4-3-9(14)17)5-6-16-7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,17)
InChIKeyKKPSVKXCLYCCTQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.95
Rot. Bonds8

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

3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide (PubChem CID 54997910) has the molecular formula C10H19F3N2OS and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
PubChem CID54997910
Molecular FormulaC10H19F3N2OS
Molecular Weight272.34 g/mol
Exact Mass272.12
IUPAC Name3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide
SMILESCC(C)N(CCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C10H19F3N2OS/c1-8(2)15(4-3-9(14)17)5-6-16-7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,17)
InChIKeyKKPSVKXCLYCCTQ-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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'}

Analyze 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
The IUPAC name of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide (CID 54997910) is 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide.
What is the SMILES notation for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
The canonical SMILES for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide is CC(C)N(CCOCC(F)(F)F)CCC(N)=S.
What is the InChIKey of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
The InChIKey is KKPSVKXCLYCCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2OS/c1-8(2)15(4-3-9(14)17)5-6-16-7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,17).
What are the key properties of 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide?
3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide has a molecular weight of 272.34 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanethioamide is sourced from PubChem (CID 54997910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).