2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide

C9H17F3N2S — CID 65247350

IUPAC2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCN(CCC(C)(C)C(N)=S)CC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-8(2,7(13)15)4-5-14(3)6-9(10,11)12/h4-6H2,1-3H3,(H2,13,15)
InChIKeyGSUGBLZKTHKQTR-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.18
Rot. Bonds5

About 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide

2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide (PubChem CID 65247350) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide
PubChem CID65247350
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide
SMILESCN(CCC(C)(C)C(N)=S)CC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-8(2,7(13)15)4-5-14(3)6-9(10,11)12/h4-6H2,1-3H3,(H2,13,15)
InChIKeyGSUGBLZKTHKQTR-UHFFFAOYSA-N
XLogP2.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The IUPAC name of 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide (CID 65247350) is 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide is CN(CCC(C)(C)C(N)=S)CC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
The InChIKey is GSUGBLZKTHKQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-8(2,7(13)15)4-5-14(3)6-9(10,11)12/h4-6H2,1-3H3,(H2,13,15).
What are the key properties of 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide?
2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide has a molecular weight of 242.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]butanethioamide is sourced from PubChem (CID 65247350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).