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

C11H21F3N2OS — CID 54998055

IUPAC3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
SMILESCC(C)N(CCCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C11H21F3N2OS/c1-9(2)16(6-4-10(15)18)5-3-7-17-8-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,18)
InChIKeyYIMOOIGYQOVHKB-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.34
Rot. Bonds9

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

3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide (PubChem CID 54998055) has the molecular formula C11H21F3N2OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
PubChem CID54998055
Molecular FormulaC11H21F3N2OS
Molecular Weight286.36 g/mol
Exact Mass286.13
IUPAC Name3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide
SMILESCC(C)N(CCCOCC(F)(F)F)CCC(N)=S
InChIInChI=1S/C11H21F3N2OS/c1-9(2)16(6-4-10(15)18)5-3-7-17-8-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,18)
InChIKeyYIMOOIGYQOVHKB-UHFFFAOYSA-N
XLogP2.34
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.34
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-[3-(2,2,2-trifluoroethoxy)propyl]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-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The IUPAC name of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide (CID 54998055) is 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide.
What is the SMILES notation for 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The canonical SMILES for 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide is CC(C)N(CCCOCC(F)(F)F)CCC(N)=S.
What is the InChIKey of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
The InChIKey is YIMOOIGYQOVHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2OS/c1-9(2)16(6-4-10(15)18)5-3-7-17-8-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,18).
What are the key properties of 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide?
3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide has a molecular weight of 286.36 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanethioamide is sourced from PubChem (CID 54998055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).