2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide

C15H23N3OS — CID 84749151

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide
SMILESCc1ccccc1C(C(N)=S)N1CCN(CCO)CC1
InChIInChI=1S/C15H23N3OS/c1-12-4-2-3-5-13(12)14(15(16)20)18-8-6-17(7-9-18)10-11-19/h2-5,14,19H,6-11H2,1H3,(H2,16,20)
InChIKeyZHLNPXDHMGOUCE-UHFFFAOYSA-N
MW293.44 g/mol
LogP0.93
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide

2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide (PubChem CID 84749151) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide
PubChem CID84749151
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide
SMILESCc1ccccc1C(C(N)=S)N1CCN(CCO)CC1
InChIInChI=1S/C15H23N3OS/c1-12-4-2-3-5-13(12)14(15(16)20)18-8-6-17(7-9-18)10-11-19/h2-5,14,19H,6-11H2,1H3,(H2,16,20)
InChIKeyZHLNPXDHMGOUCE-UHFFFAOYSA-N
XLogP0.93
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide (CID 84749151) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide is Cc1ccccc1C(C(N)=S)N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide?
The InChIKey is ZHLNPXDHMGOUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12-4-2-3-5-13(12)14(15(16)20)18-8-6-17(7-9-18)10-11-19/h2-5,14,19H,6-11H2,1H3,(H2,16,20).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide has a molecular weight of 293.44 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanethioamide is sourced from PubChem (CID 84749151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).