3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide

C10H11F3N2O2S2 — CID 62667844

IUPAC3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
SMILESNC(=S)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O2S2/c11-10(12,13)7-2-1-3-8(6-7)19(16,17)15-5-4-9(14)18/h1-3,6,15H,4-5H2,(H2,14,18)
InChIKeyCHZIFUHGEWUBEV-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.66
Rot. Bonds5

About 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide

3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide (PubChem CID 62667844) has the molecular formula C10H11F3N2O2S2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
PubChem CID62667844
Molecular FormulaC10H11F3N2O2S2
Molecular Weight312.34 g/mol
Exact Mass312.02
IUPAC Name3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
SMILESNC(=S)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O2S2/c11-10(12,13)7-2-1-3-8(6-7)19(16,17)15-5-4-9(14)18/h1-3,6,15H,4-5H2,(H2,14,18)
InChIKeyCHZIFUHGEWUBEV-UHFFFAOYSA-N
XLogP1.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluorophenyl)sulfonylamino]propanethioamide
CID 62666138
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
N-benzyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 26534767
(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2382756
(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42965943
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide (CID 62667844) is 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide is NC(=S)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
The InChIKey is CHZIFUHGEWUBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S2/c11-10(12,13)7-2-1-3-8(6-7)19(16,17)15-5-4-9(14)18/h1-3,6,15H,4-5H2,(H2,14,18).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide has a molecular weight of 312.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide is sourced from PubChem (CID 62667844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).