3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide

C14H10F4N2S — CID 43657722

IUPAC3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2C(F)(F)F)c(F)c1
InChIInChI=1S/C14H10F4N2S/c15-10-7-8(13(19)21)5-6-12(10)20-11-4-2-1-3-9(11)14(16,17)18/h1-7,20H,(H2,19,21)
InChIKeyPBPYXDBUBZLBSZ-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.22
Rot. Bonds3

About 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide

3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide (PubChem CID 43657722) has the molecular formula C14H10F4N2S and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide
PubChem CID43657722
Molecular FormulaC14H10F4N2S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccccc2C(F)(F)F)c(F)c1
InChIInChI=1S/C14H10F4N2S/c15-10-7-8(13(19)21)5-6-12(10)20-11-4-2-1-3-9(11)14(16,17)18/h1-7,20H,(H2,19,21)
InChIKeyPBPYXDBUBZLBSZ-UHFFFAOYSA-N
XLogP4.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[2-(trifluoromethyl)anilino]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

4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(2-bromo-3-chloroanilino)-3-fluorobenzenecarbothioamide
CID 103479633
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
4-(2,5-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519420
3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 43657808
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide
CID 114288045

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide (CID 43657722) is 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide is NC(=S)c1ccc(Nc2ccccc2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide?
The InChIKey is PBPYXDBUBZLBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2S/c15-10-7-8(13(19)21)5-6-12(10)20-11-4-2-1-3-9(11)14(16,17)18/h1-7,20H,(H2,19,21).
What are the key properties of 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide?
3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide has a molecular weight of 314.31 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide is sourced from PubChem (CID 43657722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).