4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide

C14H10F4N2S — CID 63037884

IUPAC4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C14H10F4N2S/c15-11-6-3-9(14(16,17)18)7-12(11)20-10-4-1-8(2-5-10)13(19)21/h1-7,20H,(H2,19,21)
InChIKeyGYPLMMBZQQUKJT-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.22
Rot. Bonds3

About 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide

4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide (PubChem CID 63037884) has the molecular formula C14H10F4N2S and a molecular weight of 314.31 g/mol. Its IUPAC name is 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide
PubChem CID63037884
Molecular FormulaC14H10F4N2S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C14H10F4N2S/c15-11-6-3-9(14(16,17)18)7-12(11)20-10-4-1-8(2-5-10)13(19)21/h1-7,20H,(H2,19,21)
InChIKeyGYPLMMBZQQUKJT-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'}

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Related Compounds

3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide
CID 63037725
4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586198
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
1-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]thiourea
CID 51000207
1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 66553555
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
4-(3-chloro-5-fluoroanilino)benzenecarbothioamide
CID 107366491
4-carbamothioyl-N-(3,4-difluorophenyl)benzamide
CID 24706077
5-bromo-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-amine
CID 113423559
4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
CID 63513244
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide?
The IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide (CID 63037884) is 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide.
What is the SMILES notation for 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide?
The canonical SMILES for 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide is NC(=S)c1ccc(Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide?
The InChIKey is GYPLMMBZQQUKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2S/c15-11-6-3-9(14(16,17)18)7-12(11)20-10-4-1-8(2-5-10)13(19)21/h1-7,20H,(H2,19,21).
What are the key properties of 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide?
4-[2-fluoro-5-(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 4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide is sourced from PubChem (CID 63037884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).