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

C24H29NOS2 — CID 6435747

IUPAC[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)S/C(=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NOS2/c1-3-5-17-25(18-6-4-2)24(27)28-23(21-15-11-8-12-16-21)19-22(26)20-13-9-7-10-14-20/h7-16,19H,3-6,17-18H2,1-2H3/b23-19+
InChIKeyPTQLXRCRSDAEBG-FCDQGJHFSA-N
MW411.64 g/mol
LogP6.83
Rot. Bonds10

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

[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate (PubChem CID 6435747) has the molecular formula C24H29NOS2 and a molecular weight of 411.64 g/mol. Its IUPAC name is [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate.

Molecular Properties

Compound Name[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate
PubChem CID6435747
Molecular FormulaC24H29NOS2
Molecular Weight411.64 g/mol
Exact Mass411.17
IUPAC Name[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)S/C(=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NOS2/c1-3-5-17-25(18-6-4-2)24(27)28-23(21-15-11-8-12-16-21)19-22(26)20-13-9-7-10-14-20/h7-16,19H,3-6,17-18H2,1-2H3/b23-19+
InChIKeyPTQLXRCRSDAEBG-FCDQGJHFSA-N
XLogP6.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.64
LogP ≤ 56.83
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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Frequently Asked Questions

What is the IUPAC name of [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate?
The IUPAC name of [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate (CID 6435747) is [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate.
What is the SMILES notation for [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate?
The canonical SMILES for [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate is CCCCN(CCCC)C(=S)S/C(=C/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate?
The InChIKey is PTQLXRCRSDAEBG-FCDQGJHFSA-N. The full InChI is InChI=1S/C24H29NOS2/c1-3-5-17-25(18-6-4-2)24(27)28-23(21-15-11-8-12-16-21)19-22(26)20-13-9-7-10-14-20/h7-16,19H,3-6,17-18H2,1-2H3/b23-19+.
What are the key properties of [(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate?
[(E)-3-oxo-1,3-diphenylprop-1-enyl] N,N-dibutylcarbamodithioate has a molecular weight of 411.64 g/mol, XLogP of 6.83, 10 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-dibutylcarbamodithioate is sourced from PubChem (CID 6435747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).