2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate

C8H14F4N2S — CID 71758765

IUPAC2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SCC(F)(F)C(F)F
InChIInChI=1S/C8H14F4N2S/c1-3-13-7(14-4-2)15-5-8(11,12)6(9)10/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyKFBOGQLLIANNMS-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.61
Rot. Bonds5

About 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate

2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate (PubChem CID 71758765) has the molecular formula C8H14F4N2S and a molecular weight of 246.27 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate
PubChem CID71758765
Molecular FormulaC8H14F4N2S
Molecular Weight246.27 g/mol
Exact Mass246.08
IUPAC Name2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SCC(F)(F)C(F)F
InChIInChI=1S/C8H14F4N2S/c1-3-13-7(14-4-2)15-5-8(11,12)6(9)10/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyKFBOGQLLIANNMS-UHFFFAOYSA-N
XLogP2.61
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate 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 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate (CID 71758765) is 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate?
The InChIKey is KFBOGQLLIANNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F4N2S/c1-3-13-7(14-4-2)15-5-8(11,12)6(9)10/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate?
2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate has a molecular weight of 246.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 71758765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).