[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate

C20H21NOS2 — CID 6434739

IUPAC[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S/C(=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NOS2/c1-3-21(4-2)20(23)24-19(17-13-9-6-10-14-17)15-18(22)16-11-7-5-8-12-16/h5-15H,3-4H2,1-2H3/b19-15+
InChIKeyITERTJGIJHHXOU-XDJHFCHBSA-N
MW355.53 g/mol
LogP5.27
Rot. Bonds6

About [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate

[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate (PubChem CID 6434739) has the molecular formula C20H21NOS2 and a molecular weight of 355.53 g/mol. Its IUPAC name is [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate
PubChem CID6434739
Molecular FormulaC20H21NOS2
Molecular Weight355.53 g/mol
Exact Mass355.11
IUPAC Name[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S/C(=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NOS2/c1-3-21(4-2)20(23)24-19(17-13-9-6-10-14-17)15-18(22)16-11-7-5-8-12-16/h5-15H,3-4H2,1-2H3/b19-15+
InChIKeyITERTJGIJHHXOU-XDJHFCHBSA-N
XLogP5.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[Methyl(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
CID 408365
Pkm2-IN-1
CID 131698387
2-Oxo-2-phenylethyl pyrrolidine-1-carbodithioate
CID 763378
Diethyl-dithiocarbamic acid 2-oxo-2-phenyl-ethyl ester
CID 3137828
Phenacyl piperidine-1-carbodithioate
CID 325090
2-Oxo-2-phenylethyl thiomorpholine-4-carbodithioate
CID 744440
[2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
CID 73388792
2-(4-Fluorophenyl)-2-oxoethyl diethyldithiocarbamate
CID 2288079
[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871924
[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906335
[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906336
[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906337

Frequently Asked Questions

What is the IUPAC name of [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate (CID 6434739) is [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S/C(=C/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate?
The InChIKey is ITERTJGIJHHXOU-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H21NOS2/c1-3-21(4-2)20(23)24-19(17-13-9-6-10-14-17)15-18(22)16-11-7-5-8-12-16/h5-15H,3-4H2,1-2H3/b19-15+.
What are the key properties of [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate?
[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate has a molecular weight of 355.53 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 6434739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).