2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide

C13H14F4N2S — CID 115368419

IUPAC2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC(C(F)(F)F)C2)cc1F
InChIInChI=1S/C13H14F4N2S/c14-11-6-9(3-4-10(11)12(18)20)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7H2,(H2,18,20)
InChIKeyOTPNADBYHRUHDZ-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.24
Rot. Bonds2

About 2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide

2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 115368419) has the molecular formula C13H14F4N2S and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID115368419
Molecular FormulaC13H14F4N2S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC(C(F)(F)F)C2)cc1F
InChIInChI=1S/C13H14F4N2S/c14-11-6-9(3-4-10(11)12(18)20)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7H2,(H2,18,20)
InChIKeyOTPNADBYHRUHDZ-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'}

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Related Compounds

2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368420
1-(4-carbamothioyl-3-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103195931
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzoic acid
CID 107282150
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline
CID 97044380
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
2-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 115368294
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
2-fluoro-4-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzenecarbothioamide
CID 115368513
2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
CID 113295859
4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
CID 81268147
2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 113295932

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide (CID 115368419) is 2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCCC(C(F)(F)F)C2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is OTPNADBYHRUHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2S/c14-11-6-9(3-4-10(11)12(18)20)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7H2,(H2,18,20).
What are the key properties of 2-fluoro-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide?
2-fluoro-4-[3-(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-[3-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 115368419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).