4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide

C22H27N3OS — CID 122188710

IUPAC4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESO=C(CCN1CCN(C(=S)NCCc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H27N3OS/c26-21(20-9-5-2-6-10-20)12-14-24-15-17-25(18-16-24)22(27)23-13-11-19-7-3-1-4-8-19/h1-10H,11-18H2,(H,23,27)
InChIKeyJTOJYBTXEOSPRB-UHFFFAOYSA-N
MW381.54 g/mol
LogP2.99
Rot. Bonds7

About 4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide

4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 122188710) has the molecular formula C22H27N3OS and a molecular weight of 381.54 g/mol. Its IUPAC name is 4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID122188710
Molecular FormulaC22H27N3OS
Molecular Weight381.54 g/mol
Exact Mass381.19
IUPAC Name4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESO=C(CCN1CCN(C(=S)NCCc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H27N3OS/c26-21(20-9-5-2-6-10-20)12-14-24-15-17-25(18-16-24)22(27)23-13-11-19-7-3-1-4-8-19/h1-10H,11-18H2,(H,23,27)
InChIKeyJTOJYBTXEOSPRB-UHFFFAOYSA-N
XLogP2.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.99
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-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 122188710) is 4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is O=C(CCN1CCN(C(=S)NCCc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is JTOJYBTXEOSPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c26-21(20-9-5-2-6-10-20)12-14-24-15-17-25(18-16-24)22(27)23-13-11-19-7-3-1-4-8-19/h1-10H,11-18H2,(H,23,27).
What are the key properties of 4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 381.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 122188710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).