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

C20H21Cl2NOS2 — CID 46871925

IUPAC[3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H21Cl2NOS2/c1-3-23(4-2)20(25)26-19(14-8-6-5-7-9-14)13-18(24)15-10-11-16(21)17(22)12-15/h5-12,19H,3-4,13H2,1-2H3
InChIKeyWJCAIGZTXRRXEJ-UHFFFAOYSA-N
MW426.43 g/mol
LogP6.67
Rot. Bonds7

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

[3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate (PubChem CID 46871925) has the molecular formula C20H21Cl2NOS2 and a molecular weight of 426.43 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
PubChem CID46871925
Molecular FormulaC20H21Cl2NOS2
Molecular Weight426.43 g/mol
Exact Mass425.04
IUPAC Name[3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H21Cl2NOS2/c1-3-23(4-2)20(25)26-19(14-8-6-5-7-9-14)13-18(24)15-10-11-16(21)17(22)12-15/h5-12,19H,3-4,13H2,1-2H3
InChIKeyWJCAIGZTXRRXEJ-UHFFFAOYSA-N
XLogP6.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 56.67
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

[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871924
[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906335
4-Thiomorpholinecarbodithioic acid [2-(4-chlorophenyl)-2-oxoethyl] ester
CID 698763
ST51033637
CID 2804539
[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906306
2-(4-Chlorobenzoyl)allyl piperidine-1-carbodithioate
CID 138373868
[2-(4-chlorophenyl)-1-(1,3-dithian-2-ylidene)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 44281980
[2-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 44282163
2-(4-Chlorophenyl)-2-oxoethyl piperidine-1-carbodithioate
CID 836923
2-(4-Chlorobenzoyl)allyl dimethylcarbamodithioate
CID 138373818
2-(3,4-Dichlorobenzoyl)allyl dimethylcarbamodithioate
CID 138373840
2-(4-Chlorobenzoyl)allyl diethylcarbamodithioate
CID 138373850

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate (CID 46871925) is [3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(CC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate?
The InChIKey is WJCAIGZTXRRXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NOS2/c1-3-23(4-2)20(25)26-19(14-8-6-5-7-9-14)13-18(24)15-10-11-16(21)17(22)12-15/h5-12,19H,3-4,13H2,1-2H3.
What are the key properties of [3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate?
[3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate has a molecular weight of 426.43 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 46871925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).