2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

C15H19F3N2S — CID 3034015

IUPAC2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2S/c1-10-5-3-6-11(2)20(10)14(21)19-13-8-4-7-12(9-13)15(16,17)18/h4,7-11H,3,5-6H2,1-2H3,(H,19,21)
InChIKeyYTNJAWMNFLIDLW-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.67
Rot. Bonds1

About 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (PubChem CID 3034015) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
PubChem CID3034015
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESCC1CCCC(C)N1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2S/c1-10-5-3-6-11(2)20(10)14(21)19-13-8-4-7-12(9-13)15(16,17)18/h4,7-11H,3,5-6H2,1-2H3,(H,19,21)
InChIKeyYTNJAWMNFLIDLW-UHFFFAOYSA-N
XLogP4.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (CID 3034015) is 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is CC1CCCC(C)N1C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The InChIKey is YTNJAWMNFLIDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-10-5-3-6-11(2)20(10)14(21)19-13-8-4-7-12(9-13)15(16,17)18/h4,7-11H,3,5-6H2,1-2H3,(H,19,21).
What are the key properties of 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide has a molecular weight of 316.39 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 3034015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).