4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide

C11H15F2N3O2S2 — CID 106339319

IUPAC4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide
SMILESCCNS(=O)(=O)CCNc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C11H15F2N3O2S2/c1-2-16-20(17,18)4-3-15-10-8(12)5-7(11(14)19)6-9(10)13/h5-6,15-16H,2-4H2,1H3,(H2,14,19)
InChIKeyIIFODMIUAKQHPY-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.95
Rot. Bonds7

About 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide

4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide (PubChem CID 106339319) has the molecular formula C11H15F2N3O2S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide
PubChem CID106339319
Molecular FormulaC11H15F2N3O2S2
Molecular Weight323.39 g/mol
Exact Mass323.06
IUPAC Name4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide
SMILESCCNS(=O)(=O)CCNc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C11H15F2N3O2S2/c1-2-16-20(17,18)4-3-15-10-8(12)5-7(11(14)19)6-9(10)13/h5-6,15-16H,2-4H2,1H3,(H2,14,19)
InChIKeyIIFODMIUAKQHPY-UHFFFAOYSA-N
XLogP0.95
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
CID 81286900
2-(4-carbamothioyl-2,6-difluoroanilino)-N-ethylacetamide
CID 81286351
3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81285853
4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286027
3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428952
2-(3-amino-5-fluoroanilino)-N-ethylethanesulfonamide
CID 114174884
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
CID 81286543
4-[2-(ethylsulfamoyl)ethylamino]-3-fluorobenzenesulfonamide
CID 106338502
4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
CID 81286665
4-(2-ethylsulfonylethylamino)benzenecarbothioamide
CID 114111069
3-bromo-5-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342816
3-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342809

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide (CID 106339319) is 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide is CCNS(=O)(=O)CCNc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is IIFODMIUAKQHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2S2/c1-2-16-20(17,18)4-3-15-10-8(12)5-7(11(14)19)6-9(10)13/h5-6,15-16H,2-4H2,1H3,(H2,14,19).
What are the key properties of 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide?
4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 323.39 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 106339319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).