3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide

C9H17F3N2O2S2 — CID 83059256

IUPAC3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-2-14(6-4-8(13)17)18(15,16)7-3-5-9(10,11)12/h2-7H2,1H3,(H2,13,17)
InChIKeyHDBGCDQBGFKQJS-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.66
Rot. Bonds8

About 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide

3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide (PubChem CID 83059256) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
PubChem CID83059256
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-2-14(6-4-8(13)17)18(15,16)7-3-5-9(10,11)12/h2-7H2,1H3,(H2,13,17)
InChIKeyHDBGCDQBGFKQJS-UHFFFAOYSA-N
XLogP1.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide (CID 83059256) is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide is CCN(CCC(N)=S)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
The InChIKey is HDBGCDQBGFKQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-2-14(6-4-8(13)17)18(15,16)7-3-5-9(10,11)12/h2-7H2,1H3,(H2,13,17).
What are the key properties of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide?
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide has a molecular weight of 306.38 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 83059256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).