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

C7H15FN2S — CID 80694227

IUPAC3-[ethyl(2-fluoroethyl)amino]propanethioamide
SMILESCCN(CCF)CCC(N)=S
InChIInChI=1S/C7H15FN2S/c1-2-10(6-4-8)5-3-7(9)11/h2-6H2,1H3,(H2,9,11)
InChIKeyWXPBJMQCAGFSEK-UHFFFAOYSA-N
MW178.28 g/mol
LogP0.95
Rot. Bonds6

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

3-[ethyl(2-fluoroethyl)amino]propanethioamide (PubChem CID 80694227) has the molecular formula C7H15FN2S and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-[ethyl(2-fluoroethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl(2-fluoroethyl)amino]propanethioamide
PubChem CID80694227
Molecular FormulaC7H15FN2S
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name3-[ethyl(2-fluoroethyl)amino]propanethioamide
SMILESCCN(CCF)CCC(N)=S
InChIInChI=1S/C7H15FN2S/c1-2-10(6-4-8)5-3-7(9)11/h2-6H2,1H3,(H2,9,11)
InChIKeyWXPBJMQCAGFSEK-UHFFFAOYSA-N
XLogP0.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 50.95
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-[ethyl(2-fluoroethyl)amino]propanethioamide?
The IUPAC name of 3-[ethyl(2-fluoroethyl)amino]propanethioamide (CID 80694227) is 3-[ethyl(2-fluoroethyl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl(2-fluoroethyl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl(2-fluoroethyl)amino]propanethioamide is CCN(CCF)CCC(N)=S.
What is the InChIKey of 3-[ethyl(2-fluoroethyl)amino]propanethioamide?
The InChIKey is WXPBJMQCAGFSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FN2S/c1-2-10(6-4-8)5-3-7(9)11/h2-6H2,1H3,(H2,9,11).
What are the key properties of 3-[ethyl(2-fluoroethyl)amino]propanethioamide?
3-[ethyl(2-fluoroethyl)amino]propanethioamide has a molecular weight of 178.28 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-fluoroethyl)amino]propanethioamide is sourced from PubChem (CID 80694227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).