2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide

C13H14F4N2S — CID 115368420

IUPAC2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C13H14F4N2S/c14-11-7-9(1-2-10(11)12(18)20)19-5-3-8(4-6-19)13(15,16)17/h1-2,7-8H,3-6H2,(H2,18,20)
InChIKeyJORXXUREWVNYGW-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.24
Rot. Bonds2

About 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide

2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 115368420) has the molecular formula C13H14F4N2S and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID115368420
Molecular FormulaC13H14F4N2S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C13H14F4N2S/c14-11-7-9(1-2-10(11)12(18)20)19-5-3-8(4-6-19)13(15,16)17/h1-2,7-8H,3-6H2,(H2,18,20)
InChIKeyJORXXUREWVNYGW-UHFFFAOYSA-N
XLogP3.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]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

2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368419
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 146019174
2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 115368294
2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
CID 113295859
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide
CID 115368513
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
CID 115367814
4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
CID 81268147
4-(3,4-dihydroxypyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarbothioamide
CID 106669546
1-(4-carbamothioyl-3-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103195931

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide (CID 115368420) is 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCC(C(F)(F)F)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is JORXXUREWVNYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2S/c14-11-7-9(1-2-10(11)12(18)20)19-5-3-8(4-6-19)13(15,16)17/h1-2,7-8H,3-6H2,(H2,18,20).
What are the key properties of 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide?
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 306.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 115368420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).