2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide

C13H8F4N2S — CID 79520418

IUPAC2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Nc1c(F)cc(F)cc1F
InChIInChI=1S/C13H8F4N2S/c14-6-4-8(16)12(9(17)5-6)19-10-3-1-2-7(15)11(10)13(18)20/h1-5,19H,(H2,18,20)
InChIKeyWAFMIYCIHKVPBE-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.62
Rot. Bonds3

About 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide

2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide (PubChem CID 79520418) has the molecular formula C13H8F4N2S and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
PubChem CID79520418
Molecular FormulaC13H8F4N2S
Molecular Weight300.28 g/mol
Exact Mass300.03
IUPAC Name2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Nc1c(F)cc(F)cc1F
InChIInChI=1S/C13H8F4N2S/c14-6-4-8(16)12(9(17)5-6)19-10-3-1-2-7(15)11(10)13(18)20/h1-5,19H,(H2,18,20)
InChIKeyWAFMIYCIHKVPBE-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644915
2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
CID 79513512
2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
CID 79513515
2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
CID 79516459
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
2-(2-carbamothioyl-3-fluoroanilino)-2-methylpropanamide
CID 79519748
2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide
CID 79515422
2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide
CID 79779455
2-(3-chloro-4-methoxyanilino)-6-fluorobenzenecarbothioamide
CID 79513674
N-(2-carbamothioyl-3-fluorophenyl)-2,5-dihydroxybenzamide
CID 107722046

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide (CID 79520418) is 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide is NC(=S)c1c(F)cccc1Nc1c(F)cc(F)cc1F.
What is the InChIKey of 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide?
The InChIKey is WAFMIYCIHKVPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2S/c14-6-4-8(16)12(9(17)5-6)19-10-3-1-2-7(15)11(10)13(18)20/h1-5,19H,(H2,18,20).
What are the key properties of 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide?
2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide has a molecular weight of 300.28 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide is sourced from PubChem (CID 79520418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).