3-[2-fluoroethyl(methyl)amino]propanethioamide

C6H13FN2S — CID 80694072

IUPAC3-[2-fluoroethyl(methyl)amino]propanethioamide
SMILESCN(CCF)CCC(N)=S
InChIInChI=1S/C6H13FN2S/c1-9(5-3-7)4-2-6(8)10/h2-5H2,1H3,(H2,8,10)
InChIKeyFEFVSXHQVRQOSI-UHFFFAOYSA-N
MW164.25 g/mol
LogP0.56
Rot. Bonds5

About 3-[2-fluoroethyl(methyl)amino]propanethioamide

3-[2-fluoroethyl(methyl)amino]propanethioamide (PubChem CID 80694072) has the molecular formula C6H13FN2S and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-[2-fluoroethyl(methyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-fluoroethyl(methyl)amino]propanethioamide
PubChem CID80694072
Molecular FormulaC6H13FN2S
Molecular Weight164.25 g/mol
Exact Mass164.08
IUPAC Name3-[2-fluoroethyl(methyl)amino]propanethioamide
SMILESCN(CCF)CCC(N)=S
InChIInChI=1S/C6H13FN2S/c1-9(5-3-7)4-2-6(8)10/h2-5H2,1H3,(H2,8,10)
InChIKeyFEFVSXHQVRQOSI-UHFFFAOYSA-N
XLogP0.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluoroethyl(methyl)amino]propanethioamide?
The IUPAC name of 3-[2-fluoroethyl(methyl)amino]propanethioamide (CID 80694072) is 3-[2-fluoroethyl(methyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-fluoroethyl(methyl)amino]propanethioamide?
The canonical SMILES for 3-[2-fluoroethyl(methyl)amino]propanethioamide is CN(CCF)CCC(N)=S.
What is the InChIKey of 3-[2-fluoroethyl(methyl)amino]propanethioamide?
The InChIKey is FEFVSXHQVRQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FN2S/c1-9(5-3-7)4-2-6(8)10/h2-5H2,1H3,(H2,8,10).
What are the key properties of 3-[2-fluoroethyl(methyl)amino]propanethioamide?
3-[2-fluoroethyl(methyl)amino]propanethioamide has a molecular weight of 164.25 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoroethyl(methyl)amino]propanethioamide is sourced from PubChem (CID 80694072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).