2-(2,3,5-trifluoroanilino)benzenecarbothioamide

C13H9F3N2S — CID 55119267

IUPAC2-(2,3,5-trifluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1cc(F)cc(F)c1F
InChIInChI=1S/C13H9F3N2S/c14-7-5-9(15)12(16)11(6-7)18-10-4-2-1-3-8(10)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyKNMBBAWKWJEFHC-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.48
Rot. Bonds3

About 2-(2,3,5-trifluoroanilino)benzenecarbothioamide

2-(2,3,5-trifluoroanilino)benzenecarbothioamide (PubChem CID 55119267) has the molecular formula C13H9F3N2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-(2,3,5-trifluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3,5-trifluoroanilino)benzenecarbothioamide
PubChem CID55119267
Molecular FormulaC13H9F3N2S
Molecular Weight282.29 g/mol
Exact Mass282.04
IUPAC Name2-(2,3,5-trifluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1cc(F)cc(F)c1F
InChIInChI=1S/C13H9F3N2S/c14-7-5-9(15)12(16)11(6-7)18-10-4-2-1-3-8(10)13(17)19/h1-6,18H,(H2,17,19)
InChIKeyKNMBBAWKWJEFHC-UHFFFAOYSA-N
XLogP3.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 63093682
2-(2,3,5-trifluoroanilino)benzoic acid
CID 62813738
2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 83078436
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
2-(2-chloroanilino)benzenecarbothioamide
CID 28601867
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644909
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
2,3,4,5-tetrafluoro-N-(2,3,5-trifluorophenyl)aniline
CID 22348698
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63669302
2-[(2,5-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43236177
3-fluoro-2-(2,3,5-trifluoroanilino)benzoic acid
CID 63538858

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5-trifluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-(2,3,5-trifluoroanilino)benzenecarbothioamide (CID 55119267) is 2-(2,3,5-trifluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-(2,3,5-trifluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-(2,3,5-trifluoroanilino)benzenecarbothioamide is NC(=S)c1ccccc1Nc1cc(F)cc(F)c1F.
What is the InChIKey of 2-(2,3,5-trifluoroanilino)benzenecarbothioamide?
The InChIKey is KNMBBAWKWJEFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2S/c14-7-5-9(15)12(16)11(6-7)18-10-4-2-1-3-8(10)13(17)19/h1-6,18H,(H2,17,19).
What are the key properties of 2-(2,3,5-trifluoroanilino)benzenecarbothioamide?
2-(2,3,5-trifluoroanilino)benzenecarbothioamide has a molecular weight of 282.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5-trifluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 55119267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).