2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide

C13H15F4N3S — CID 115368294

IUPAC2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCN(CC(F)(F)F)CC2)cc1F
InChIInChI=1S/C13H15F4N3S/c14-11-7-9(1-2-10(11)12(18)21)20-5-3-19(4-6-20)8-13(15,16)17/h1-2,7H,3-6,8H2,(H2,18,21)
InChIKeyLJLAWBDJSPTSJS-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.14
Rot. Bonds3

About 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide

2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide (PubChem CID 115368294) has the molecular formula C13H15F4N3S and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
PubChem CID115368294
Molecular FormulaC13H15F4N3S
Molecular Weight321.34 g/mol
Exact Mass321.09
IUPAC Name2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCN(CC(F)(F)F)CC2)cc1F
InChIInChI=1S/C13H15F4N3S/c14-11-7-9(1-2-10(11)12(18)21)20-5-3-19(4-6-20)8-13(15,16)17/h1-2,7H,3-6,8H2,(H2,18,21)
InChIKeyLJLAWBDJSPTSJS-UHFFFAOYSA-N
XLogP2.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 81269941
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368420
5-fluoro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 63673242
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
CID 115368269
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 62966714
2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
CID 113295859
1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 104528796
2-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 79515591
2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368419
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
CID 115367814
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide (CID 115368294) is 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCN(CC(F)(F)F)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
The InChIKey is LJLAWBDJSPTSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3S/c14-11-7-9(1-2-10(11)12(18)21)20-5-3-19(4-6-20)8-13(15,16)17/h1-2,7H,3-6,8H2,(H2,18,21).
What are the key properties of 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide?
2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide has a molecular weight of 321.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 115368294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).