2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

C11H19F3N2S — CID 103368831

IUPAC2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC1CCN(CC(C(N)=S)C(F)(F)F)CC1C
InChIInChI=1S/C11H19F3N2S/c1-7-3-4-16(5-8(7)2)6-9(10(15)17)11(12,13)14/h7-9H,3-6H2,1-2H3,(H2,15,17)
InChIKeyNRSTVJRATWLEMI-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.43
Rot. Bonds3

About 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368831) has the molecular formula C11H19F3N2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368831
Molecular FormulaC11H19F3N2S
Molecular Weight268.35 g/mol
Exact Mass268.12
IUPAC Name2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC1CCN(CC(C(N)=S)C(F)(F)F)CC1C
InChIInChI=1S/C11H19F3N2S/c1-7-3-4-16(5-8(7)2)6-9(10(15)17)11(12,13)14/h7-9H,3-6H2,1-2H3,(H2,15,17)
InChIKeyNRSTVJRATWLEMI-UHFFFAOYSA-N
XLogP2.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.43
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

3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide
CID 103495762
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368799
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368761
2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368496
2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370781
3-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropanethioamide
CID 114678688
2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide
CID 103368685
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369272
3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide
CID 103368482
1-(3-fluoro-4-methylpiperidin-1-yl)propan-2-ol
CID 130675497
2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide
CID 103369031
1-(4-amino-3-methylpiperidin-1-yl)-3-fluoropropan-2-ol
CID 131112804

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368831) is 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is CC1CCN(CC(C(N)=S)C(F)(F)F)CC1C.
What is the InChIKey of 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is NRSTVJRATWLEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S/c1-7-3-4-16(5-8(7)2)6-9(10(15)17)11(12,13)14/h7-9H,3-6H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 268.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).