[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate

C14H17F3N2OS2 — CID 2290392

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS2/c1-3-19(4-2)13(21)22-9-12(20)18-11-7-5-6-10(8-11)14(15,16)17/h5-8H,3-4,9H2,1-2H3,(H,18,20)
InChIKeyBUCQIHFQGJGTPX-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.00
Rot. Bonds5

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate (PubChem CID 2290392) has the molecular formula C14H17F3N2OS2 and a molecular weight of 350.43 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate
PubChem CID2290392
Molecular FormulaC14H17F3N2OS2
Molecular Weight350.43 g/mol
Exact Mass350.07
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2OS2/c1-3-19(4-2)13(21)22-9-12(20)18-11-7-5-6-10(8-11)14(15,16)17/h5-8H,3-4,9H2,1-2H3,(H,18,20)
InChIKeyBUCQIHFQGJGTPX-UHFFFAOYSA-N
XLogP4.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate 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-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate (CID 2290392) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate?
The InChIKey is BUCQIHFQGJGTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS2/c1-3-19(4-2)13(21)22-9-12(20)18-11-7-5-6-10(8-11)14(15,16)17/h5-8H,3-4,9H2,1-2H3,(H,18,20).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate has a molecular weight of 350.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 2290392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).