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

C11H20F3N3S — CID 103368799

IUPAC2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
SMILESCC1CN(CC(C(N)=S)C(F)(F)F)CC1N(C)C
InChIInChI=1S/C11H20F3N3S/c1-7-4-17(6-9(7)16(2)3)5-8(10(15)18)11(12,13)14/h7-9H,4-6H2,1-3H3,(H2,15,18)
InChIKeyWDYPEFJIMWHSDY-UHFFFAOYSA-N
MW283.36 g/mol
LogP1.33
Rot. Bonds4

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

2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368799) has the molecular formula C11H20F3N3S and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368799
Molecular FormulaC11H20F3N3S
Molecular Weight283.36 g/mol
Exact Mass283.13
IUPAC Name2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
SMILESCC1CN(CC(C(N)=S)C(F)(F)F)CC1N(C)C
InChIInChI=1S/C11H20F3N3S/c1-7-4-17(6-9(7)16(2)3)5-8(10(15)18)11(12,13)14/h7-9H,4-6H2,1-3H3,(H2,15,18)
InChIKeyWDYPEFJIMWHSDY-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
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)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368761
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanethioamide
CID 81465494
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanethioamide
CID 81464002
3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide
CID 103495762
2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370781
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 81465364
2-[(4-acetylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368496
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylpropanenitrile
CID 81465098
1-(4-aminophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanol
CID 81460146
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(ethylamino)propan-1-ol
CID 81469027
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol
CID 81469033

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide (CID 103368799) is 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide is CC1CN(CC(C(N)=S)C(F)(F)F)CC1N(C)C.
What is the InChIKey of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is WDYPEFJIMWHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3S/c1-7-4-17(6-9(7)16(2)3)5-8(10(15)18)11(12,13)14/h7-9H,4-6H2,1-3H3,(H2,15,18).
What are the key properties of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide?
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 283.36 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).