2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide

C8H15F3N2S — CID 103368472

IUPAC2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide
SMILESCCN(CC)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-3-13(4-2)5-6(7(12)14)8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,14)
InChIKeyICSXZNSPWGRBDV-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.79
Rot. Bonds5

About 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide

2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide (PubChem CID 103368472) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide
PubChem CID103368472
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide
SMILESCCN(CC)CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C8H15F3N2S/c1-3-13(4-2)5-6(7(12)14)8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,14)
InChIKeyICSXZNSPWGRBDV-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide 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-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide (CID 103368472) is 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide is CCN(CC)CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide?
The InChIKey is ICSXZNSPWGRBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c1-3-13(4-2)5-6(7(12)14)8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,14).
What are the key properties of 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide?
2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide has a molecular weight of 228.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).