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

C7H13F3N2S — CID 60891382

IUPAC2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide
SMILESCC(CN(C)CC(F)(F)F)C(N)=S
InChIInChI=1S/C7H13F3N2S/c1-5(6(11)13)3-12(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,13)
InChIKeyAXDHZSOQOXNJSE-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.40
Rot. Bonds4

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

2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide (PubChem CID 60891382) has the molecular formula C7H13F3N2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide
PubChem CID60891382
Molecular FormulaC7H13F3N2S
Molecular Weight214.26 g/mol
Exact Mass214.08
IUPAC Name2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide
SMILESCC(CN(C)CC(F)(F)F)C(N)=S
InChIInChI=1S/C7H13F3N2S/c1-5(6(11)13)3-12(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,13)
InChIKeyAXDHZSOQOXNJSE-UHFFFAOYSA-N
XLogP1.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide (CID 60891382) is 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide is CC(CN(C)CC(F)(F)F)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide?
The InChIKey is AXDHZSOQOXNJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2S/c1-5(6(11)13)3-12(2)4-7(8,9)10/h5H,3-4H2,1-2H3,(H2,11,13).
What are the key properties of 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide?
2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide has a molecular weight of 214.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(2,2,2-trifluoroethyl)amino]propanethioamide is sourced from PubChem (CID 60891382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).