4-fluoro-3-(trifluoromethyl)benzenecarbothioamide

C8H5F4NS — CID 82677739

IUPAC4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H5F4NS/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14)
InChIKeyCCUNQJPYBWEYCC-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.48
Rot. Bonds1

About 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide

4-fluoro-3-(trifluoromethyl)benzenecarbothioamide (PubChem CID 82677739) has the molecular formula C8H5F4NS and a molecular weight of 223.19 g/mol. Its IUPAC name is 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
PubChem CID82677739
Molecular FormulaC8H5F4NS
Molecular Weight223.19 g/mol
Exact Mass223.01
IUPAC Name4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H5F4NS/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14)
InChIKeyCCUNQJPYBWEYCC-UHFFFAOYSA-N
XLogP2.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea
CID 65216860
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
3-bromo-4-fluorobenzenecarbothioamide
CID 79023809
3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide
CID 43657722
4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidoyl chloride
CID 130174116
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 78993906
[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate
CID 175153761
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 115780906
4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467987
4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467936
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide (CID 82677739) is 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is CCUNQJPYBWEYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NS/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14).
What are the key properties of 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide?
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 223.19 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 82677739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).