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

C7H15FN2S — CID 80695036

IUPAC3-[2-fluoroethyl(methyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCF
InChIInChI=1S/C7H15FN2S/c1-6(5-7(9)11)10(2)4-3-8/h6H,3-5H2,1-2H3,(H2,9,11)
InChIKeyZWKUWASDRYLMKK-UHFFFAOYSA-N
MW178.28 g/mol
LogP0.95
Rot. Bonds5

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

3-[2-fluoroethyl(methyl)amino]butanethioamide (PubChem CID 80695036) has the molecular formula C7H15FN2S and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-[2-fluoroethyl(methyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[2-fluoroethyl(methyl)amino]butanethioamide
PubChem CID80695036
Molecular FormulaC7H15FN2S
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name3-[2-fluoroethyl(methyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)CCF
InChIInChI=1S/C7H15FN2S/c1-6(5-7(9)11)10(2)4-3-8/h6H,3-5H2,1-2H3,(H2,9,11)
InChIKeyZWKUWASDRYLMKK-UHFFFAOYSA-N
XLogP0.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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-[2-fluoroethyl(methyl)amino]butanethioamide?
The IUPAC name of 3-[2-fluoroethyl(methyl)amino]butanethioamide (CID 80695036) is 3-[2-fluoroethyl(methyl)amino]butanethioamide.
What is the SMILES notation for 3-[2-fluoroethyl(methyl)amino]butanethioamide?
The canonical SMILES for 3-[2-fluoroethyl(methyl)amino]butanethioamide is CC(CC(N)=S)N(C)CCF.
What is the InChIKey of 3-[2-fluoroethyl(methyl)amino]butanethioamide?
The InChIKey is ZWKUWASDRYLMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FN2S/c1-6(5-7(9)11)10(2)4-3-8/h6H,3-5H2,1-2H3,(H2,9,11).
What are the key properties of 3-[2-fluoroethyl(methyl)amino]butanethioamide?
3-[2-fluoroethyl(methyl)amino]butanethioamide has a molecular weight of 178.28 g/mol, XLogP of 0.95, 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]butanethioamide is sourced from PubChem (CID 80695036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).