2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide

C10H12F3N3O2S2 — CID 114808277

IUPAC2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(NS(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3N3O2S2/c11-10(12,13)6-15-20(17,18)16-8-3-1-7(2-4-8)5-9(14)19/h1-4,15-16H,5-6H2,(H2,14,19)
InChIKeyHAZNIVOHHREQDL-UHFFFAOYSA-N
MW327.35 g/mol
LogP1.32
Rot. Bonds6

About 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide

2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide (PubChem CID 114808277) has the molecular formula C10H12F3N3O2S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide
PubChem CID114808277
Molecular FormulaC10H12F3N3O2S2
Molecular Weight327.35 g/mol
Exact Mass327.03
IUPAC Name2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(NS(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3N3O2S2/c11-10(12,13)6-15-20(17,18)16-8-3-1-7(2-4-8)5-9(14)19/h1-4,15-16H,5-6H2,(H2,14,19)
InChIKeyHAZNIVOHHREQDL-UHFFFAOYSA-N
XLogP1.32
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.32
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-bromo-N-(2,2,2-trifluoroethylsulfamoyl)aniline
CID 114808728
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethanethioamide
CID 62306143
4-(1-amino-2-methylpropan-2-yl)-N-(2,2,2-trifluoroethylsulfamoyl)aniline
CID 114803608
2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide
CID 62303741
3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
CID 114808305
3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812028
2-phenyl-2-(2,2,2-trifluoroethylsulfamoylamino)ethanethioamide
CID 114808176
2-[4-(morpholin-4-ylsulfonylamino)phenyl]ethanethioamide
CID 62303922
6-bromo-N-(2,2,2-trifluoroethylsulfamoyl)naphthalen-2-amine
CID 114808909
4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]aniline
CID 114804619
1-[3-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanone
CID 114808702

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide (CID 114808277) is 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide is NC(=S)Cc1ccc(NS(=O)(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide?
The InChIKey is HAZNIVOHHREQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S2/c11-10(12,13)6-15-20(17,18)16-8-3-1-7(2-4-8)5-9(14)19/h1-4,15-16H,5-6H2,(H2,14,19).
What are the key properties of 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide?
2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide has a molecular weight of 327.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide is sourced from PubChem (CID 114808277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).