5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide

C9H11F3N2O3S3 — CID 106271257

IUPAC5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O3S3/c10-9(11,12)5-17-4-3-14-20(15,16)7-2-1-6(19-7)8(13)18/h1-2,14H,3-5H2,(H2,13,18)
InChIKeyCRYAJOMJYCLDDE-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.24
Rot. Bonds7

About 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide

5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide (PubChem CID 106271257) has the molecular formula C9H11F3N2O3S3 and a molecular weight of 348.39 g/mol. Its IUPAC name is 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide
PubChem CID106271257
Molecular FormulaC9H11F3N2O3S3
Molecular Weight348.39 g/mol
Exact Mass347.99
IUPAC Name5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O3S3/c10-9(11,12)5-17-4-3-14-20(15,16)7-2-1-6(19-7)8(13)18/h1-2,14H,3-5H2,(H2,13,18)
InChIKeyCRYAJOMJYCLDDE-UHFFFAOYSA-N
XLogP1.24
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide?
The IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide (CID 106271257) is 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide.
What is the SMILES notation for 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide?
The canonical SMILES for 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)NCCOCC(F)(F)F)s1.
What is the InChIKey of 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide?
The InChIKey is CRYAJOMJYCLDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3S3/c10-9(11,12)5-17-4-3-14-20(15,16)7-2-1-6(19-7)8(13)18/h1-2,14H,3-5H2,(H2,13,18).
What are the key properties of 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide?
5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide has a molecular weight of 348.39 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide is sourced from PubChem (CID 106271257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).