3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide

C12H21F3N2S — CID 103495762

IUPAC3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide
SMILESCC(C)C1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2S/c1-8(2)9-3-5-17(6-4-9)7-10(11(16)18)12(13,14)15/h8-10H,3-7H2,1-2H3,(H2,16,18)
InChIKeyUSWCOARPUKAVMR-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.82
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide (PubChem CID 103495762) has the molecular formula C12H21F3N2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide
PubChem CID103495762
Molecular FormulaC12H21F3N2S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC Name3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide
SMILESCC(C)C1CCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2S/c1-8(2)9-3-5-17(6-4-9)7-10(11(16)18)12(13,14)15/h8-10H,3-7H2,1-2H3,(H2,16,18)
InChIKeyUSWCOARPUKAVMR-UHFFFAOYSA-N
XLogP2.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.82
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

2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368831
2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368496
3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanimidamide
CID 106836177
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368761
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368799
3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide
CID 103368482
1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane
CID 64759361
2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide
CID 103368685
2-methyl-3-(4-propylpiperidin-1-yl)propanethioamide
CID 62199637
1-amino-3-(4-propan-2-ylpiperidin-1-yl)propan-2-ol
CID 103494900
2,2-difluoro-3-(4-propan-2-ylpiperidin-1-yl)propan-1-ol
CID 174183157
3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide
CID 103368489

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide (CID 103495762) is 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide is CC(C)C1CCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide?
The InChIKey is USWCOARPUKAVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2S/c1-8(2)9-3-5-17(6-4-9)7-10(11(16)18)12(13,14)15/h8-10H,3-7H2,1-2H3,(H2,16,18).
What are the key properties of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide has a molecular weight of 282.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103495762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).