(3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate

C21H23NOS2 — CID 11696362

IUPAC(3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate
SMILESO=C(CC(SC(=S)N1CCCCC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NOS2/c23-19(17-10-4-1-5-11-17)16-20(18-12-6-2-7-13-18)25-21(24)22-14-8-3-9-15-22/h1-2,4-7,10-13,20H,3,8-9,14-16H2
InChIKeyVQSNAROJLAMYOE-UHFFFAOYSA-N
MW369.56 g/mol
LogP5.50
Rot. Bonds5

About (3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate

(3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate (PubChem CID 11696362) has the molecular formula C21H23NOS2 and a molecular weight of 369.56 g/mol. Its IUPAC name is (3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate.

Molecular Properties

Compound Name(3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate
PubChem CID11696362
Molecular FormulaC21H23NOS2
Molecular Weight369.56 g/mol
Exact Mass369.12
IUPAC Name(3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate
SMILESO=C(CC(SC(=S)N1CCCCC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NOS2/c23-19(17-10-4-1-5-11-17)16-20(18-12-6-2-7-13-18)25-21(24)22-14-8-3-9-15-22/h1-2,4-7,10-13,20H,3,8-9,14-16H2
InChIKeyVQSNAROJLAMYOE-UHFFFAOYSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.50
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) piperidine-1-carbodithioate?
The IUPAC name of (3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate (CID 11696362) is (3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate.
What is the SMILES notation for (3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate?
The canonical SMILES for (3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate is O=C(CC(SC(=S)N1CCCCC1)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate?
The InChIKey is VQSNAROJLAMYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS2/c23-19(17-10-4-1-5-11-17)16-20(18-12-6-2-7-13-18)25-21(24)22-14-8-3-9-15-22/h1-2,4-7,10-13,20H,3,8-9,14-16H2.
What are the key properties of (3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate?
(3-oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate has a molecular weight of 369.56 g/mol, XLogP of 5.50, 5 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) piperidine-1-carbodithioate is sourced from PubChem (CID 11696362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).