[(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate

C18H19NOS3 — CID 6435701

IUPAC[(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S/C(=C/C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C18H19NOS3/c1-3-19(4-2)18(21)23-17(14-9-6-5-7-10-14)13-15(20)16-11-8-12-22-16/h5-13H,3-4H2,1-2H3/b17-13+
InChIKeyUHKPNOIVGJGYRC-GHRIWEEISA-N
MW361.56 g/mol
LogP5.33
Rot. Bonds6

About [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate

[(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate (PubChem CID 6435701) has the molecular formula C18H19NOS3 and a molecular weight of 361.56 g/mol. Its IUPAC name is [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate
PubChem CID6435701
Molecular FormulaC18H19NOS3
Molecular Weight361.56 g/mol
Exact Mass361.06
IUPAC Name[(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S/C(=C/C(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C18H19NOS3/c1-3-19(4-2)18(21)23-17(14-9-6-5-7-10-14)13-15(20)16-11-8-12-22-16/h5-13H,3-4H2,1-2H3/b17-13+
InChIKeyUHKPNOIVGJGYRC-GHRIWEEISA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate (CID 6435701) is [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S/C(=C/C(=O)c1cccs1)c1ccccc1.
What is the InChIKey of [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate?
The InChIKey is UHKPNOIVGJGYRC-GHRIWEEISA-N. The full InChI is InChI=1S/C18H19NOS3/c1-3-19(4-2)18(21)23-17(14-9-6-5-7-10-14)13-15(20)16-11-8-12-22-16/h5-13H,3-4H2,1-2H3/b17-13+.
What are the key properties of [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate?
[(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate has a molecular weight of 361.56 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-oxo-1-phenyl-3-thiophen-2-ylprop-1-enyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 6435701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).