4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide

C15H23N3OS — CID 800514

IUPAC4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESOCCN1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C15H23N3OS/c19-13-12-17-8-10-18(11-9-17)15(20)16-7-6-14-4-2-1-3-5-14/h1-5,19H,6-13H2,(H,16,20)
InChIKeyUGOBPTKCBGCXGZ-UHFFFAOYSA-N
MW293.44 g/mol
LogP0.71
Rot. Bonds5

About 4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide

4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 800514) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID800514
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESOCCN1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C15H23N3OS/c19-13-12-17-8-10-18(11-9-17)15(20)16-7-6-14-4-2-1-3-5-14/h1-5,19H,6-13H2,(H,16,20)
InChIKeyUGOBPTKCBGCXGZ-UHFFFAOYSA-N
XLogP0.71
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 50.71
H-Bond Donors ≤ 52
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-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 800514) is 4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is OCCN1CCN(C(=S)NCCc2ccccc2)CC1.
What is the InChIKey of 4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is UGOBPTKCBGCXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c19-13-12-17-8-10-18(11-9-17)15(20)16-7-6-14-4-2-1-3-5-14/h1-5,19H,6-13H2,(H,16,20).
What are the key properties of 4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 800514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).