3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide

C8H15F3N2S2 — CID 103368816

IUPAC3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide
SMILESCSCCN(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C8H15F3N2S2/c1-13(3-4-15-2)5-6(7(12)14)8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,14)
InChIKeyNSCJCKDEMVVQDS-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.75
Rot. Bonds6

About 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide

3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide (PubChem CID 103368816) has the molecular formula C8H15F3N2S2 and a molecular weight of 260.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide
PubChem CID103368816
Molecular FormulaC8H15F3N2S2
Molecular Weight260.35 g/mol
Exact Mass260.06
IUPAC Name3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide
SMILESCSCCN(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C8H15F3N2S2/c1-13(3-4-15-2)5-6(7(12)14)8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,14)
InChIKeyNSCJCKDEMVVQDS-UHFFFAOYSA-N
XLogP1.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide (CID 103368816) is 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide is CSCCN(C)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide?
The InChIKey is NSCJCKDEMVVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S2/c1-13(3-4-15-2)5-6(7(12)14)8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,14).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide has a molecular weight of 260.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanethioamide is sourced from PubChem (CID 103368816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).