4,4-difluoro-N-methylpiperidine-1-carbothioamide

C7H12F2N2S — CID 126990030

IUPAC4,4-difluoro-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(F)(F)CC1
InChIInChI=1S/C7H12F2N2S/c1-10-6(12)11-4-2-7(8,9)3-5-11/h2-5H2,1H3,(H,10,12)
InChIKeyQWBCCXLFMCQOCH-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.22
Rot. Bonds

About 4,4-difluoro-N-methylpiperidine-1-carbothioamide

4,4-difluoro-N-methylpiperidine-1-carbothioamide (PubChem CID 126990030) has the molecular formula C7H12F2N2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 4,4-difluoro-N-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4,4-difluoro-N-methylpiperidine-1-carbothioamide
PubChem CID126990030
Molecular FormulaC7H12F2N2S
Molecular Weight194.25 g/mol
Exact Mass194.07
IUPAC Name4,4-difluoro-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(F)(F)CC1
InChIInChI=1S/C7H12F2N2S/c1-10-6(12)11-4-2-7(8,9)3-5-11/h2-5H2,1H3,(H,10,12)
InChIKeyQWBCCXLFMCQOCH-UHFFFAOYSA-N
XLogP1.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.22
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 4,4-difluoro-N-methylpiperidine-1-carbothioamide?
The IUPAC name of 4,4-difluoro-N-methylpiperidine-1-carbothioamide (CID 126990030) is 4,4-difluoro-N-methylpiperidine-1-carbothioamide.
What is the SMILES notation for 4,4-difluoro-N-methylpiperidine-1-carbothioamide?
The canonical SMILES for 4,4-difluoro-N-methylpiperidine-1-carbothioamide is CNC(=S)N1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-methylpiperidine-1-carbothioamide?
The InChIKey is QWBCCXLFMCQOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2S/c1-10-6(12)11-4-2-7(8,9)3-5-11/h2-5H2,1H3,(H,10,12).
What are the key properties of 4,4-difluoro-N-methylpiperidine-1-carbothioamide?
4,4-difluoro-N-methylpiperidine-1-carbothioamide has a molecular weight of 194.25 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 126990030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).