3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide

C5H10F3N3O2S2 — CID 114808305

IUPAC3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
SMILESNC(=S)CCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H10F3N3O2S2/c6-5(7,8)3-11-15(12,13)10-2-1-4(9)14/h10-11H,1-3H2,(H2,9,14)
InChIKeyIYZPUHYELFFFFH-UHFFFAOYSA-N
MW265.28 g/mol
LogP-0.35
Rot. Bonds6

About 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide

3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide (PubChem CID 114808305) has the molecular formula C5H10F3N3O2S2 and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
PubChem CID114808305
Molecular FormulaC5H10F3N3O2S2
Molecular Weight265.28 g/mol
Exact Mass265.02
IUPAC Name3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
SMILESNC(=S)CCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H10F3N3O2S2/c6-5(7,8)3-11-15(12,13)10-2-1-4(9)14/h10-11H,1-3H2,(H2,9,14)
InChIKeyIYZPUHYELFFFFH-UHFFFAOYSA-N
XLogP-0.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,2,2-trifluoroethylsulfamoylamino)butan-1-ol
CID 106844053
2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide
CID 114808277
N-(2,2,2-trifluoroethylsulfamoyl)butan-1-amine
CID 22621393
2,2-difluoro-N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine
CID 114811374
2,2-difluoro-3-(2,2,2-trifluoroethylsulfamoylamino)propan-1-ol
CID 106170327
methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
CID 114811435
2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile
CID 114807656
2-phenyl-2-(2,2,2-trifluoroethylsulfamoylamino)ethanethioamide
CID 114808176
2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 114806866
5-methyl-4-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]hexanoic acid
CID 114806283
1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid
CID 114806463
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide (CID 114808305) is 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide is NC(=S)CCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide?
The InChIKey is IYZPUHYELFFFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N3O2S2/c6-5(7,8)3-11-15(12,13)10-2-1-4(9)14/h10-11H,1-3H2,(H2,9,14).
What are the key properties of 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide?
3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide has a molecular weight of 265.28 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide is sourced from PubChem (CID 114808305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).