[2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate

C13H17FN2OS2 — CID 2288824

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H17FN2OS2/c1-3-16(4-2)13(18)19-9-12(17)15-11-7-5-10(14)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyPKHQFPYSNCJYOJ-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.12
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate

[2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 2288824) has the molecular formula C13H17FN2OS2 and a molecular weight of 300.42 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID2288824
Molecular FormulaC13H17FN2OS2
Molecular Weight300.42 g/mol
Exact Mass300.08
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H17FN2OS2/c1-3-16(4-2)13(18)19-9-12(17)15-11-7-5-10(14)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyPKHQFPYSNCJYOJ-UHFFFAOYSA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate (CID 2288824) is [2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is PKHQFPYSNCJYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS2/c1-3-16(4-2)13(18)19-9-12(17)15-11-7-5-10(14)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,15,17).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 300.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 2288824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).