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

C8H16F2N2OS — CID 63285028

IUPAC3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)CC(F)F
InChIInChI=1S/C8H16F2N2OS/c1-13-5-4-12(6-7(9)10)3-2-8(11)14/h7H,2-6H2,1H3,(H2,11,14)
InChIKeyZNICYEGIDLMGEZ-UHFFFAOYSA-N
MW226.29 g/mol
LogP0.88
Rot. Bonds8

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

3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide (PubChem CID 63285028) has the molecular formula C8H16F2N2OS and a molecular weight of 226.29 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide
PubChem CID63285028
Molecular FormulaC8H16F2N2OS
Molecular Weight226.29 g/mol
Exact Mass226.10
IUPAC Name3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)CC(F)F
InChIInChI=1S/C8H16F2N2OS/c1-13-5-4-12(6-7(9)10)3-2-8(11)14/h7H,2-6H2,1H3,(H2,11,14)
InChIKeyZNICYEGIDLMGEZ-UHFFFAOYSA-N
XLogP0.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
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-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide (CID 63285028) is 3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide?
The InChIKey is ZNICYEGIDLMGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2OS/c1-13-5-4-12(6-7(9)10)3-2-8(11)14/h7H,2-6H2,1H3,(H2,11,14).
What are the key properties of 3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide?
3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide has a molecular weight of 226.29 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 63285028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).