3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide

C9H17F3N2S2 — CID 103368817

IUPAC3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide
SMILESCSCC(C)N(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H17F3N2S2/c1-6(5-16-3)14(2)4-7(8(13)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H2,13,15)
InChIKeyGGNDEHHWVIKSQB-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.13
Rot. Bonds6

About 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide

3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide (PubChem CID 103368817) has the molecular formula C9H17F3N2S2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide
PubChem CID103368817
Molecular FormulaC9H17F3N2S2
Molecular Weight274.38 g/mol
Exact Mass274.08
IUPAC Name3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide
SMILESCSCC(C)N(C)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H17F3N2S2/c1-6(5-16-3)14(2)4-7(8(13)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H2,13,15)
InChIKeyGGNDEHHWVIKSQB-UHFFFAOYSA-N
XLogP2.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.13
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(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide (CID 103368817) is 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide is CSCC(C)N(C)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide?
The InChIKey is GGNDEHHWVIKSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S2/c1-6(5-16-3)14(2)4-7(8(13)15)9(10,11)12/h6-7H,4-5H2,1-3H3,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide?
3,3,3-trifluoro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide has a molecular weight of 274.38 g/mol, XLogP of 2.13, 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(1-methylsulfanylpropan-2-yl)amino]methyl]propanethioamide is sourced from PubChem (CID 103368817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).