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

C13H9F3N2S — CID 115367816

IUPAC4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C13H9F3N2S/c14-10-4-2-8(6-12(10)16)18-7-1-3-9(13(17)19)11(15)5-7/h1-6,18H,(H2,17,19)
InChIKeyATNGLNLNWALJIX-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.48
Rot. Bonds3

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

4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide (PubChem CID 115367816) has the molecular formula C13H9F3N2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
PubChem CID115367816
Molecular FormulaC13H9F3N2S
Molecular Weight282.29 g/mol
Exact Mass282.04
IUPAC Name4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C13H9F3N2S/c14-10-4-2-8(6-12(10)16)18-7-1-3-9(13(17)19)11(15)5-7/h1-6,18H,(H2,17,19)
InChIKeyATNGLNLNWALJIX-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'}

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

4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide
CID 82818840
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
CID 115368090
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 102853938
N-(4-carbamothioyl-3-fluorophenyl)formamide
CID 130729707
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
CID 107606762
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
2,4-difluorobenzenecarbothioamide
CID 2781868

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide (CID 115367816) is 4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide?
The InChIKey is ATNGLNLNWALJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2S/c14-10-4-2-8(6-12(10)16)18-7-1-3-9(13(17)19)11(15)5-7/h1-6,18H,(H2,17,19).
What are the key properties of 4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide?
4-(3,4-difluoroanilino)-2-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-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115367816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).