3-[ethyl(3-fluoropropyl)amino]propanethioamide

C8H17FN2S — CID 81106091

IUPAC3-[ethyl(3-fluoropropyl)amino]propanethioamide
SMILESCCN(CCCF)CCC(N)=S
InChIInChI=1S/C8H17FN2S/c1-2-11(6-3-5-9)7-4-8(10)12/h2-7H2,1H3,(H2,10,12)
InChIKeyWWJXBQSNGQYDRZ-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.34
Rot. Bonds7

About 3-[ethyl(3-fluoropropyl)amino]propanethioamide

3-[ethyl(3-fluoropropyl)amino]propanethioamide (PubChem CID 81106091) has the molecular formula C8H17FN2S and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-[ethyl(3-fluoropropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl(3-fluoropropyl)amino]propanethioamide
PubChem CID81106091
Molecular FormulaC8H17FN2S
Molecular Weight192.30 g/mol
Exact Mass192.11
IUPAC Name3-[ethyl(3-fluoropropyl)amino]propanethioamide
SMILESCCN(CCCF)CCC(N)=S
InChIInChI=1S/C8H17FN2S/c1-2-11(6-3-5-9)7-4-8(10)12/h2-7H2,1H3,(H2,10,12)
InChIKeyWWJXBQSNGQYDRZ-UHFFFAOYSA-N
XLogP1.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.34
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(3-fluoropropyl)amino]propanethioamide?
The IUPAC name of 3-[ethyl(3-fluoropropyl)amino]propanethioamide (CID 81106091) is 3-[ethyl(3-fluoropropyl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl(3-fluoropropyl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl(3-fluoropropyl)amino]propanethioamide is CCN(CCCF)CCC(N)=S.
What is the InChIKey of 3-[ethyl(3-fluoropropyl)amino]propanethioamide?
The InChIKey is WWJXBQSNGQYDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FN2S/c1-2-11(6-3-5-9)7-4-8(10)12/h2-7H2,1H3,(H2,10,12).
What are the key properties of 3-[ethyl(3-fluoropropyl)amino]propanethioamide?
3-[ethyl(3-fluoropropyl)amino]propanethioamide has a molecular weight of 192.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3-fluoropropyl)amino]propanethioamide is sourced from PubChem (CID 81106091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).