2-[3-fluoropropyl(methyl)amino]ethanethioamide

C6H13FN2S — CID 81105434

IUPAC2-[3-fluoropropyl(methyl)amino]ethanethioamide
SMILESCN(CCCF)CC(N)=S
InChIInChI=1S/C6H13FN2S/c1-9(4-2-3-7)5-6(8)10/h2-5H2,1H3,(H2,8,10)
InChIKeyJOADPWFNIRNWQZ-UHFFFAOYSA-N
MW164.25 g/mol
LogP0.56
Rot. Bonds5

About 2-[3-fluoropropyl(methyl)amino]ethanethioamide

2-[3-fluoropropyl(methyl)amino]ethanethioamide (PubChem CID 81105434) has the molecular formula C6H13FN2S and a molecular weight of 164.25 g/mol. Its IUPAC name is 2-[3-fluoropropyl(methyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[3-fluoropropyl(methyl)amino]ethanethioamide
PubChem CID81105434
Molecular FormulaC6H13FN2S
Molecular Weight164.25 g/mol
Exact Mass164.08
IUPAC Name2-[3-fluoropropyl(methyl)amino]ethanethioamide
SMILESCN(CCCF)CC(N)=S
InChIInChI=1S/C6H13FN2S/c1-9(4-2-3-7)5-6(8)10/h2-5H2,1H3,(H2,8,10)
InChIKeyJOADPWFNIRNWQZ-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 2-[3-fluoropropyl(methyl)amino]ethanethioamide?
The IUPAC name of 2-[3-fluoropropyl(methyl)amino]ethanethioamide (CID 81105434) is 2-[3-fluoropropyl(methyl)amino]ethanethioamide.
What is the SMILES notation for 2-[3-fluoropropyl(methyl)amino]ethanethioamide?
The canonical SMILES for 2-[3-fluoropropyl(methyl)amino]ethanethioamide is CN(CCCF)CC(N)=S.
What is the InChIKey of 2-[3-fluoropropyl(methyl)amino]ethanethioamide?
The InChIKey is JOADPWFNIRNWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FN2S/c1-9(4-2-3-7)5-6(8)10/h2-5H2,1H3,(H2,8,10).
What are the key properties of 2-[3-fluoropropyl(methyl)amino]ethanethioamide?
2-[3-fluoropropyl(methyl)amino]ethanethioamide 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 2-[3-fluoropropyl(methyl)amino]ethanethioamide is sourced from PubChem (CID 81105434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).