[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate

C20H22FNOS2 — CID 46906336

IUPAC[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNOS2/c1-3-22(4-2)20(24)25-19(16-10-12-17(21)13-11-16)14-18(23)15-8-6-5-7-9-15/h5-13,19H,3-4,14H2,1-2H3
InChIKeyATSZCRQEGKCPKE-UHFFFAOYSA-N
MW375.53 g/mol
LogP5.50
Rot. Bonds7

About [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate

[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate (PubChem CID 46906336) has the molecular formula C20H22FNOS2 and a molecular weight of 375.53 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
PubChem CID46906336
Molecular FormulaC20H22FNOS2
Molecular Weight375.53 g/mol
Exact Mass375.11
IUPAC Name[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNOS2/c1-3-22(4-2)20(24)25-19(16-10-12-17(21)13-11-16)14-18(23)15-8-6-5-7-9-15/h5-13,19H,3-4,14H2,1-2H3
InChIKeyATSZCRQEGKCPKE-UHFFFAOYSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
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 [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate (CID 46906336) is [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
The InChIKey is ATSZCRQEGKCPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNOS2/c1-3-22(4-2)20(24)25-19(16-10-12-17(21)13-11-16)14-18(23)15-8-6-5-7-9-15/h5-13,19H,3-4,14H2,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate has a molecular weight of 375.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 46906336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).