5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide

C13H7F5N2S — CID 107644909

IUPAC5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H7F5N2S/c14-5-1-2-9(6(3-5)13(19)21)20-12-10(17)7(15)4-8(16)11(12)18/h1-4,20H,(H2,19,21)
InChIKeyYETAZOFPGHTKNS-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.76
Rot. Bonds3

About 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide

5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide (PubChem CID 107644909) has the molecular formula C13H7F5N2S and a molecular weight of 318.27 g/mol. Its IUPAC name is 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
PubChem CID107644909
Molecular FormulaC13H7F5N2S
Molecular Weight318.27 g/mol
Exact Mass318.03
IUPAC Name5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H7F5N2S/c14-5-1-2-9(6(3-5)13(19)21)20-12-10(17)7(15)4-8(16)11(12)18/h1-4,20H,(H2,19,21)
InChIKeyYETAZOFPGHTKNS-UHFFFAOYSA-N
XLogP3.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.76
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'}

Analyze 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-(4-fluoroanilino)benzenecarbothioamide
CID 55233894
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
2-(2-bromo-4-chloroanilino)-5-fluorobenzenecarbothioamide
CID 81270250
2-fluoro-6-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644915
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
CID 107635471
2,4-difluorobenzenecarbothioamide
CID 2781868
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644805
2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 55119267
2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
CID 63674872

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide (CID 107644909) is 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide is NC(=S)c1cc(F)ccc1Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide?
The InChIKey is YETAZOFPGHTKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5N2S/c14-5-1-2-9(6(3-5)13(19)21)20-12-10(17)7(15)4-8(16)11(12)18/h1-4,20H,(H2,19,21).
What are the key properties of 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide?
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide has a molecular weight of 318.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 107644909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).