3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide

C7H14F2N2OS — CID 107479909

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide
SMILESNC(=S)CCN(CCO)CC(F)F
InChIInChI=1S/C7H14F2N2OS/c8-6(9)5-11(3-4-12)2-1-7(10)13/h6,12H,1-5H2,(H2,10,13)
InChIKeyZWGQXTNBJKDRTD-UHFFFAOYSA-N
MW212.26 g/mol
LogP0.22
Rot. Bonds7

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide (PubChem CID 107479909) has the molecular formula C7H14F2N2OS and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide
PubChem CID107479909
Molecular FormulaC7H14F2N2OS
Molecular Weight212.26 g/mol
Exact Mass212.08
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide
SMILESNC(=S)CCN(CCO)CC(F)F
InChIInChI=1S/C7H14F2N2OS/c8-6(9)5-11(3-4-12)2-1-7(10)13/h6,12H,1-5H2,(H2,10,13)
InChIKeyZWGQXTNBJKDRTD-UHFFFAOYSA-N
XLogP0.22
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 50.22
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-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide (CID 107479909) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide is NC(=S)CCN(CCO)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide?
The InChIKey is ZWGQXTNBJKDRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2N2OS/c8-6(9)5-11(3-4-12)2-1-7(10)13/h6,12H,1-5H2,(H2,10,13).
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide has a molecular weight of 212.26 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propanethioamide is sourced from PubChem (CID 107479909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).