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

C21H25NOS2 — CID 46906338

IUPAC[1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H25NOS2/c1-4-22(5-2)21(24)25-20(18-13-11-16(3)12-14-18)15-19(23)17-9-7-6-8-10-17/h6-14,20H,4-5,15H2,1-3H3
InChIKeyQNWQXMLBJCQZQG-UHFFFAOYSA-N
MW371.57 g/mol
LogP5.67
Rot. Bonds7

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

[1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate (PubChem CID 46906338) has the molecular formula C21H25NOS2 and a molecular weight of 371.57 g/mol. Its IUPAC name is [1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
PubChem CID46906338
Molecular FormulaC21H25NOS2
Molecular Weight371.57 g/mol
Exact Mass371.14
IUPAC Name[1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H25NOS2/c1-4-22(5-2)21(24)25-20(18-13-11-16(3)12-14-18)15-19(23)17-9-7-6-8-10-17/h6-14,20H,4-5,15H2,1-3H3
InChIKeyQNWQXMLBJCQZQG-UHFFFAOYSA-N
XLogP5.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate (CID 46906338) is [1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of [1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
The InChIKey is QNWQXMLBJCQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS2/c1-4-22(5-2)21(24)25-20(18-13-11-16(3)12-14-18)15-19(23)17-9-7-6-8-10-17/h6-14,20H,4-5,15H2,1-3H3.
What are the key properties of [1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate?
[1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate has a molecular weight of 371.57 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 46906338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).