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

C9H17F3N2OS — CID 103368638

IUPAC3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide
SMILESCC(C)N(CCO)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-6(2)14(3-4-15)5-7(8(13)16)9(10,11)12/h6-7,15H,3-5H2,1-2H3,(H2,13,16)
InChIKeyUESPXGVDKMQWHM-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.15
Rot. Bonds6

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

3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide (PubChem CID 103368638) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide
PubChem CID103368638
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide
SMILESCC(C)N(CCO)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-6(2)14(3-4-15)5-7(8(13)16)9(10,11)12/h6-7,15H,3-5H2,1-2H3,(H2,13,16)
InChIKeyUESPXGVDKMQWHM-UHFFFAOYSA-N
XLogP1.15
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.15
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(propan-2-yl)amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide (CID 103368638) is 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide is CC(C)N(CCO)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide?
The InChIKey is UESPXGVDKMQWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-6(2)14(3-4-15)5-7(8(13)16)9(10,11)12/h6-7,15H,3-5H2,1-2H3,(H2,13,16).
What are the key properties of 3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]propanethioamide has a molecular weight of 258.31 g/mol, XLogP of 1.15, 6 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(propan-2-yl)amino]methyl]propanethioamide is sourced from PubChem (CID 103368638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).