(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate

C20H23NOS2 — CID 11681955

IUPAC(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23NOS2/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/h5-14,19H,3-4,15H2,1-2H3
InChIKeyUFIRKRAEHPFCIY-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.36
Rot. Bonds7

About (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate

(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate (PubChem CID 11681955) has the molecular formula C20H23NOS2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
PubChem CID11681955
Molecular FormulaC20H23NOS2
Molecular Weight357.54 g/mol
Exact Mass357.12
IUPAC Name(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23NOS2/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/h5-14,19H,3-4,15H2,1-2H3
InChIKeyUFIRKRAEHPFCIY-UHFFFAOYSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate?
The IUPAC name of (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate (CID 11681955) is (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate?
The InChIKey is UFIRKRAEHPFCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS2/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/h5-14,19H,3-4,15H2,1-2H3.
What are the key properties of (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate?
(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate has a molecular weight of 357.54 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 11681955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).