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

C20H22ClNOS2 — CID 46871924

IUPAC[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H22ClNOS2/c1-3-22(4-2)20(24)25-19(16-8-6-5-7-9-16)14-18(23)15-10-12-17(21)13-11-15/h5-13,19H,3-4,14H2,1-2H3
InChIKeyORDLHSPOFWHBFM-UHFFFAOYSA-N
MW391.99 g/mol
LogP6.01
Rot. Bonds7

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

[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate (PubChem CID 46871924) has the molecular formula C20H22ClNOS2 and a molecular weight of 391.99 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
PubChem CID46871924
Molecular FormulaC20H22ClNOS2
Molecular Weight391.99 g/mol
Exact Mass391.08
IUPAC Name[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H22ClNOS2/c1-3-22(4-2)20(24)25-19(16-8-6-5-7-9-16)14-18(23)15-10-12-17(21)13-11-15/h5-13,19H,3-4,14H2,1-2H3
InChIKeyORDLHSPOFWHBFM-UHFFFAOYSA-N
XLogP6.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.99
LogP ≤ 56.01
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-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906335
[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906336
4-Thiomorpholinecarbodithioic acid [2-(4-chlorophenyl)-2-oxoethyl] ester
CID 698763
ST51033637
CID 2804539
2-(4-Chlorophenyl)-2-oxoethyl 2,6-dimethyl-4-morpholinecarbodithioate
CID 4261147
(3-oxo-1,3-diphenylpropyl) N,N-dimethylcarbamodithioate
CID 13550981
(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
CID 11681955
(3-Oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate
CID 11717366
[3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871925
[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906306
Carbamodithioic acid, diethyl-, 3-oxo-1,3-diphenyl-1-propenyl ester
CID 6434739

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate (CID 46871924) is [3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(CC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate?
The InChIKey is ORDLHSPOFWHBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNOS2/c1-3-22(4-2)20(24)25-19(16-8-6-5-7-9-16)14-18(23)15-10-12-17(21)13-11-15/h5-13,19H,3-4,14H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate?
[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate has a molecular weight of 391.99 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 46871924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).