4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide

C13H9F3N2S — CID 43657806

IUPAC4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C13H9F3N2S/c14-8-2-4-12(10(16)6-8)18-11-3-1-7(13(17)19)5-9(11)15/h1-6,18H,(H2,17,19)
InChIKeySIZDDXQQMWTFKD-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.48
Rot. Bonds3

About 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide

4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide (PubChem CID 43657806) has the molecular formula C13H9F3N2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
PubChem CID43657806
Molecular FormulaC13H9F3N2S
Molecular Weight282.29 g/mol
Exact Mass282.04
IUPAC Name4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C13H9F3N2S/c14-8-2-4-12(10(16)6-8)18-11-3-1-7(13(17)19)5-9(11)15/h1-6,18H,(H2,17,19)
InChIKeySIZDDXQQMWTFKD-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 43657808
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
4-(2,5-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519420
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide
CID 43657722
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
4-(2,5-dichloro-4-methylanilino)-3-fluorobenzenecarbothioamide
CID 104727259
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide (CID 43657806) is 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(F)cc2F)c(F)c1.
What is the InChIKey of 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is SIZDDXQQMWTFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2S/c14-8-2-4-12(10(16)6-8)18-11-3-1-7(13(17)19)5-9(11)15/h1-6,18H,(H2,17,19).
What are the key properties of 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide?
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide 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 4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).