2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide

C10H11F3N2O2S2 — CID 61124235

IUPAC2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
SMILESCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(N)=S
InChIInChI=1S/C10H11F3N2O2S2/c1-6(9(14)18)15-19(16,17)8-4-2-3-7(5-8)10(11,12)13/h2-6,15H,1H3,(H2,14,18)
InChIKeyQFNFTSJBMTZMDH-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.66
Rot. Bonds4

About 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide

2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide (PubChem CID 61124235) has the molecular formula C10H11F3N2O2S2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
PubChem CID61124235
Molecular FormulaC10H11F3N2O2S2
Molecular Weight312.34 g/mol
Exact Mass312.02
IUPAC Name2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
SMILESCC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(N)=S
InChIInChI=1S/C10H11F3N2O2S2/c1-6(9(14)18)15-19(16,17)8-4-2-3-7(5-8)10(11,12)13/h2-6,15H,1H3,(H2,14,18)
InChIKeyQFNFTSJBMTZMDH-UHFFFAOYSA-N
XLogP1.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 51969222
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
N-(3-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 112768427
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 18286971
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
N-(2-amino-4-methylpentyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43606280
N-(3,3,3-trifluoro-2-hydroxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 103833984
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 112768441
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
(2S)-N-(1,3-thiazol-4-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 46388557
N-(1-aminohexan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 80697787
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide (CID 61124235) is 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide is CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(N)=S.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
The InChIKey is QFNFTSJBMTZMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S2/c1-6(9(14)18)15-19(16,17)8-4-2-3-7(5-8)10(11,12)13/h2-6,15H,1H3,(H2,14,18).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide?
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide has a molecular weight of 312.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide is sourced from PubChem (CID 61124235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).