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

C20H22BrNOS2 — CID 46906337

IUPAC[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNOS2/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
InChIKeyOOUQQSNOANKZED-UHFFFAOYSA-N
MW436.44 g/mol
LogP6.12
Rot. Bonds7

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

[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate (PubChem CID 46906337) has the molecular formula C20H22BrNOS2 and a molecular weight of 436.44 g/mol. Its IUPAC name is [1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
PubChem CID46906337
Molecular FormulaC20H22BrNOS2
Molecular Weight436.44 g/mol
Exact Mass435.03
IUPAC Name[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNOS2/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
InChIKeyOOUQQSNOANKZED-UHFFFAOYSA-N
XLogP6.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 56.12
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

Diethyl-dithiocarbamic acid 2-oxo-2-phenyl-ethyl ester
CID 3137828
[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906336
[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate
CID 46906393
(3-oxo-1,3-diphenylpropyl) N,N-dimethylcarbamodithioate
CID 13550981
2-(4-Bromophenyl)-2-oxoethyl diethyldithiocarbamate
CID 2290111
(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
CID 11681955
(3-Oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate
CID 11717366
[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906368
Carbamodithioic acid, diethyl-, 3-oxo-1,3-diphenyl-1-propenyl ester
CID 6434739
Carbamodithioic acid, dibutyl-, 3-oxo-1,3-diphenyl-1-propenyl ester
CID 6435747
[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

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate (CID 46906337) is [1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
The InChIKey is OOUQQSNOANKZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNOS2/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-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate has a molecular weight of 436.44 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 46906337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).