2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide

C11H20F3N3S — CID 103368761

IUPAC2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
SMILESCN(C)C1CCCN(CC(C(N)=S)C(F)(F)F)C1
InChIInChI=1S/C11H20F3N3S/c1-16(2)8-4-3-5-17(6-8)7-9(10(15)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H2,15,18)
InChIKeyNFNFZKGEJVPHTJ-UHFFFAOYSA-N
MW283.36 g/mol
LogP1.48
Rot. Bonds4

About 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide

2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368761) has the molecular formula C11H20F3N3S and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368761
Molecular FormulaC11H20F3N3S
Molecular Weight283.36 g/mol
Exact Mass283.13
IUPAC Name2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
SMILESCN(C)C1CCCN(CC(C(N)=S)C(F)(F)F)C1
InChIInChI=1S/C11H20F3N3S/c1-16(2)8-4-3-5-17(6-8)7-9(10(15)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H2,15,18)
InChIKeyNFNFZKGEJVPHTJ-UHFFFAOYSA-N
XLogP1.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368799
3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide
CID 103495762
tert-butyl N-methyl-N-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]carbamate
CID 86792769
(3R)-1-ethyl-N,N-dimethylpiperidin-3-amine
CID 95912118
2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368496
1-[3-(dimethylamino)piperidin-1-yl]-2,3-dimethylbutan-2-ol
CID 114448938
1-(3-amino-2,2-dimethylbutyl)-N,N-dimethylpiperidin-3-amine
CID 66452822
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
CID 64536326
1-[3-(dimethylamino)piperidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 63950586
1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxamide
CID 63902043
2-[(3-aminopiperidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996528

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide (CID 103368761) is 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide is CN(C)C1CCCN(CC(C(N)=S)C(F)(F)F)C1.
What is the InChIKey of 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is NFNFZKGEJVPHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3S/c1-16(2)8-4-3-5-17(6-8)7-9(10(15)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H2,15,18).
What are the key properties of 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 283.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).