3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide

C10H9F5N2S2 — CID 106428952

IUPAC3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(NCCSC(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F5N2S2/c11-6-3-5(9(16)18)4-7(12)8(6)17-1-2-19-10(13,14)15/h3-4,17H,1-2H2,(H2,16,18)
InChIKeySNEGSYYYMZSRPO-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.26
Rot. Bonds5

About 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide

3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide (PubChem CID 106428952) has the molecular formula C10H9F5N2S2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
PubChem CID106428952
Molecular FormulaC10H9F5N2S2
Molecular Weight316.32 g/mol
Exact Mass316.01
IUPAC Name3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(NCCSC(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F5N2S2/c11-6-3-5(9(16)18)4-7(12)8(6)17-1-2-19-10(13,14)15/h3-4,17H,1-2H2,(H2,16,18)
InChIKeySNEGSYYYMZSRPO-UHFFFAOYSA-N
XLogP3.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide
CID 106010280
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
CID 81286900
5-chloro-2-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428945
4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide
CID 106339319
3,5-difluoro-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 114187357
4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
CID 81286665
2-(trifluoromethylsulfanyl)ethylthiourea
CID 106427135
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
CID 81286543
2-(4-carbamothioyl-2,6-difluoroanilino)-N-ethylacetamide
CID 81286351
4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286027
3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81285853
4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide
CID 105418069

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide (CID 106428952) is 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide is NC(=S)c1cc(F)c(NCCSC(F)(F)F)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide?
The InChIKey is SNEGSYYYMZSRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5N2S2/c11-6-3-5(9(16)18)4-7(12)8(6)17-1-2-19-10(13,14)15/h3-4,17H,1-2H2,(H2,16,18).
What are the key properties of 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide?
3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide has a molecular weight of 316.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106428952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).