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

C8H16F2N2OS — CID 107479920

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide
SMILESCC(CN(CCO)CC(F)F)C(N)=S
InChIInChI=1S/C8H16F2N2OS/c1-6(8(11)14)4-12(2-3-13)5-7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,14)
InChIKeyADLNJPNTQLHLQN-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.47
Rot. Bonds7

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

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide (PubChem CID 107479920) has the molecular formula C8H16F2N2OS and a molecular weight of 226.29 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide
PubChem CID107479920
Molecular FormulaC8H16F2N2OS
Molecular Weight226.29 g/mol
Exact Mass226.10
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide
SMILESCC(CN(CCO)CC(F)F)C(N)=S
InChIInChI=1S/C8H16F2N2OS/c1-6(8(11)14)4-12(2-3-13)5-7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,14)
InChIKeyADLNJPNTQLHLQN-UHFFFAOYSA-N
XLogP0.47
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.47
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]-2-methylpropanethioamide?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide (CID 107479920) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide is CC(CN(CCO)CC(F)F)C(N)=S.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide?
The InChIKey is ADLNJPNTQLHLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2OS/c1-6(8(11)14)4-12(2-3-13)5-7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,14).
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanethioamide has a molecular weight of 226.29 g/mol, XLogP of 0.47, 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]-2-methylpropanethioamide is sourced from PubChem (CID 107479920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).