4-(trifluoromethyl)piperidine-1-carbothioamide

C7H11F3N2S — CID 23125405

IUPAC4-(trifluoromethyl)piperidine-1-carbothioamide
SMILESNC(=S)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C7H11F3N2S/c8-7(9,10)5-1-3-12(4-2-5)6(11)13/h5H,1-4H2,(H2,11,13)
InChIKeyIPDUJVGEALUJKP-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.50
Rot. Bonds

About 4-(trifluoromethyl)piperidine-1-carbothioamide

4-(trifluoromethyl)piperidine-1-carbothioamide (PubChem CID 23125405) has the molecular formula C7H11F3N2S and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-(trifluoromethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(trifluoromethyl)piperidine-1-carbothioamide
PubChem CID23125405
Molecular FormulaC7H11F3N2S
Molecular Weight212.24 g/mol
Exact Mass212.06
IUPAC Name4-(trifluoromethyl)piperidine-1-carbothioamide
SMILESNC(=S)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C7H11F3N2S/c8-7(9,10)5-1-3-12(4-2-5)6(11)13/h5H,1-4H2,(H2,11,13)
InChIKeyIPDUJVGEALUJKP-UHFFFAOYSA-N
XLogP1.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.50
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 4-(trifluoromethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(trifluoromethyl)piperidine-1-carbothioamide (CID 23125405) is 4-(trifluoromethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(trifluoromethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(trifluoromethyl)piperidine-1-carbothioamide is NC(=S)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethyl)piperidine-1-carbothioamide?
The InChIKey is IPDUJVGEALUJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2S/c8-7(9,10)5-1-3-12(4-2-5)6(11)13/h5H,1-4H2,(H2,11,13).
What are the key properties of 4-(trifluoromethyl)piperidine-1-carbothioamide?
4-(trifluoromethyl)piperidine-1-carbothioamide has a molecular weight of 212.24 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 23125405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).