[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate

C20H21BrFNOS2 — CID 46906393

IUPAC[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H21BrFNOS2/c1-3-23(4-2)20(25)26-19(15-7-11-17(22)12-8-15)13-18(24)14-5-9-16(21)10-6-14/h5-12,19H,3-4,13H2,1-2H3
InChIKeyLNIBQDWXHTWDMZ-UHFFFAOYSA-N
MW454.43 g/mol
LogP6.26
Rot. Bonds7

About [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate

[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate (PubChem CID 46906393) has the molecular formula C20H21BrFNOS2 and a molecular weight of 454.43 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate
PubChem CID46906393
Molecular FormulaC20H21BrFNOS2
Molecular Weight454.43 g/mol
Exact Mass453.02
IUPAC Name[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H21BrFNOS2/c1-3-23(4-2)20(25)26-19(15-7-11-17(22)12-8-15)13-18(24)14-5-9-16(21)10-6-14/h5-12,19H,3-4,13H2,1-2H3
InChIKeyLNIBQDWXHTWDMZ-UHFFFAOYSA-N
XLogP6.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-2-oxoethyl diethyldithiocarbamate
CID 2288079
[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906336
[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906337
2-(4-Bromophenyl)-2-oxoethyl diethyldithiocarbamate
CID 2290111
(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
CID 11681955
[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906368
[1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906338
[2-(4-bromophenyl)-1-(1,3-dithian-2-ylidene)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 44281979
2-[(Dimethylamino)thioxomethylthio]-1-(4-bromophenyl)ethan-1-one
CID 5046675
[2-(4-Bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 13399302
2-(4-Bromophenyl)-2-oxoethyl piperidine-1-carbodithioate
CID 14143497
2-Oxo-1,2-diphenylethyl diethylcarbamodithioate
CID 5007261

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate (CID 46906393) is [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(CC(=O)c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate?
The InChIKey is LNIBQDWXHTWDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNOS2/c1-3-23(4-2)20(25)26-19(15-7-11-17(22)12-8-15)13-18(24)14-5-9-16(21)10-6-14/h5-12,19H,3-4,13H2,1-2H3.
What are the key properties of [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate?
[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate has a molecular weight of 454.43 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 46906393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).