3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide

C8H15F3N2S — CID 60891383

IUPAC3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CC(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-3-6(4-7(12)14)13(2)5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,14)
InChIKeyNWCGEEJJJKENBB-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.94
Rot. Bonds5

About 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide

3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide (PubChem CID 60891383) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide
PubChem CID60891383
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)CC(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-3-6(4-7(12)14)13(2)5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,14)
InChIKeyNWCGEEJJJKENBB-UHFFFAOYSA-N
XLogP1.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.94
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-[2-hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
3-[butyl(methyl)amino]pentanethioamide
CID 43174954
3-N-methyl-3-N-(2,2,2-trifluoroethyl)pentane-1,3-diamine
CID 60892901
(3S)-N,5,5-trimethyl-N-(2,2,2-trifluoroethyl)hexan-3-amine
CID 166869742
3-[cyclobutylmethyl(methyl)amino]pentanethioamide
CID 62861317
2-[(1-amino-1-sulfanylidenepentan-3-yl)-methylamino]-N-propylacetamide
CID 61451371
3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide
CID 63711154
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pentanethioamide
CID 63236538
3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide
CID 54945704
3-methylpentanethioamide
CID 54078997
3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide
CID 102993455
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 64592998

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide (CID 60891383) is 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide is CCC(CC(N)=S)N(C)CC(F)(F)F.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide?
The InChIKey is NWCGEEJJJKENBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c1-3-6(4-7(12)14)13(2)5-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,14).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide?
3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide has a molecular weight of 228.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide is sourced from PubChem (CID 60891383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).