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

C8H16F2N2OS — CID 107479923

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(CCO)CC(F)F
InChIInChI=1S/C8H16F2N2OS/c1-6(4-8(11)14)12(2-3-13)5-7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,14)
InChIKeyGRLUXODURGPFEW-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.61
Rot. Bonds7

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

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide (PubChem CID 107479923) 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]butanethioamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
PubChem CID107479923
Molecular FormulaC8H16F2N2OS
Molecular Weight226.29 g/mol
Exact Mass226.10
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(CCO)CC(F)F
InChIInChI=1S/C8H16F2N2OS/c1-6(4-8(11)14)12(2-3-13)5-7(9)10/h6-7,13H,2-5H2,1H3,(H2,11,14)
InChIKeyGRLUXODURGPFEW-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxybutanimidamide
CID 107480136
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
3-(diethylamino)butanethioamide
CID 60913330
3-[cyclobutyl(2-hydroxyethyl)amino]butanethioamide
CID 102862712
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-pentan-2-ylpropanamide
CID 107485178
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[2,2-difluoroethyl(methyl)amino]propanethioamide
CID 60923206
3-[2-hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]pentanoic acid
CID 107480763
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide
CID 79381834
3-[ethyl(2-hydroxyethyl)amino]-N'-hydroxybutanimidamide
CID 60980113
3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
CID 106724853

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide (CID 107479923) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide is CC(CC(N)=S)N(CCO)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide?
The InChIKey is GRLUXODURGPFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2OS/c1-6(4-8(11)14)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]butanethioamide?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide has a molecular weight of 226.29 g/mol, XLogP of 0.61, 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]butanethioamide is sourced from PubChem (CID 107479923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).