3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide

C11H21F3N2OS — CID 103368640

IUPAC3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide
SMILESCCC(CC)N(CCO)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H21F3N2OS/c1-3-8(4-2)16(5-6-17)7-9(10(15)18)11(12,13)14/h8-9,17H,3-7H2,1-2H3,(H2,15,18)
InChIKeyAWJLXAFTDAZZMQ-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.93
Rot. Bonds8

About 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide

3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide (PubChem CID 103368640) has the molecular formula C11H21F3N2OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide
PubChem CID103368640
Molecular FormulaC11H21F3N2OS
Molecular Weight286.36 g/mol
Exact Mass286.13
IUPAC Name3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide
SMILESCCC(CC)N(CCO)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C11H21F3N2OS/c1-3-8(4-2)16(5-6-17)7-9(10(15)18)11(12,13)14/h8-9,17H,3-7H2,1-2H3,(H2,15,18)
InChIKeyAWJLXAFTDAZZMQ-UHFFFAOYSA-N
XLogP1.93
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide (CID 103368640) is 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide is CCC(CC)N(CCO)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide?
The InChIKey is AWJLXAFTDAZZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2OS/c1-3-8(4-2)16(5-6-17)7-9(10(15)18)11(12,13)14/h8-9,17H,3-7H2,1-2H3,(H2,15,18).
What are the key properties of 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide has a molecular weight of 286.36 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanethioamide is sourced from PubChem (CID 103368640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).