1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide

C15H20F2N2S — CID 107161472

IUPAC1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(CC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C15H20F2N2S/c1-14(13(18)20)7-9-19(10-8-14)11-15(16,17)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,18,20)
InChIKeyWVNCMMZKVFEBLV-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.17
Rot. Bonds4

About 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide

1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107161472) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107161472
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(CC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C15H20F2N2S/c1-14(13(18)20)7-9-19(10-8-14)11-15(16,17)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,18,20)
InChIKeyWVNCMMZKVFEBLV-UHFFFAOYSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.17
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

1-(2,2-difluoro-2-phenylethyl)-3-methylpiperidin-3-ol
CID 116790405
1-(2,2-difluoro-2-phenylethyl)piperidine
CID 70652192
1-[1-(2,2-difluoro-2-phenylethyl)piperidin-4-yl]ethanone
CID 116789445
1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-2-ol
CID 62931095
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide
CID 107161649
1-(2-bromoethyl)-4-(2,2-difluoro-2-phenylethyl)piperazine
CID 116790576
4-methyl-1-(2-thiophen-3-ylethyl)piperidine-4-carbothioamide
CID 107161580
3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid
CID 116789913
N-benzyl-4-carbamothioyl-4-methylpiperidine-1-carboxamide
CID 107653594
1-[2-(2-fluorophenyl)acetyl]-4-methylpiperidine-4-carbothioamide
CID 107161132
4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide
CID 107161116

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide (CID 107161472) is 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide is CC1(C(N)=S)CCN(CC(F)(F)c2ccccc2)CC1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is WVNCMMZKVFEBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c1-14(13(18)20)7-9-19(10-8-14)11-15(16,17)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,18,20).
What are the key properties of 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide?
1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 298.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).