4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide

C22H27N3OS — CID 4025630

IUPAC4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)NC(CC(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3OS/c1-2-24-13-15-25(16-14-24)22(27)23-20(18-9-5-3-6-10-18)17-21(26)19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3,(H,23,27)
InChIKeyWAJMOJWJQLIPDJ-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.51
Rot. Bonds6

About 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide

4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide (PubChem CID 4025630) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide
PubChem CID4025630
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)NC(CC(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3OS/c1-2-24-13-15-25(16-14-24)22(27)23-20(18-9-5-3-6-10-18)17-21(26)19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3,(H,23,27)
InChIKeyWAJMOJWJQLIPDJ-UHFFFAOYSA-N
XLogP3.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide (CID 4025630) is 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide is CCN1CCN(C(=S)NC(CC(=O)c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide?
The InChIKey is WAJMOJWJQLIPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-2-24-13-15-25(16-14-24)22(27)23-20(18-9-5-3-6-10-18)17-21(26)19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3,(H,23,27).
What are the key properties of 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide?
4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide has a molecular weight of 381.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(3-oxo-1,3-diphenylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4025630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).