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

C9H12F2N2O3S3 — CID 106272145

IUPAC5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCOCC(F)F)s1
InChIInChI=1S/C9H12F2N2O3S3/c10-7(11)5-16-4-3-13-19(14,15)8-2-1-6(18-8)9(12)17/h1-2,7,13H,3-5H2,(H2,12,17)
InChIKeyRICIAJRNOTYNLQ-UHFFFAOYSA-N
MW330.40 g/mol
LogP0.94
Rot. Bonds8

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

5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide (PubChem CID 106272145) has the molecular formula C9H12F2N2O3S3 and a molecular weight of 330.40 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide
PubChem CID106272145
Molecular FormulaC9H12F2N2O3S3
Molecular Weight330.40 g/mol
Exact Mass330.00
IUPAC Name5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCOCC(F)F)s1
InChIInChI=1S/C9H12F2N2O3S3/c10-7(11)5-16-4-3-13-19(14,15)8-2-1-6(18-8)9(12)17/h1-2,7,13H,3-5H2,(H2,12,17)
InChIKeyRICIAJRNOTYNLQ-UHFFFAOYSA-N
XLogP0.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 50.94
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-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide (CID 106272145) is 5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)NCCOCC(F)F)s1.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide?
The InChIKey is RICIAJRNOTYNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3S3/c10-7(11)5-16-4-3-13-19(14,15)8-2-1-6(18-8)9(12)17/h1-2,7,13H,3-5H2,(H2,12,17).
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide?
5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide has a molecular weight of 330.40 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethylsulfamoyl]thiophene-2-carbothioamide is sourced from PubChem (CID 106272145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).