2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide

C16H25N3OS — CID 19853197

IUPAC2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide
SMILESCc1cccc(OCC(=S)NCCN2CCNCC2)c1C
InChIInChI=1S/C16H25N3OS/c1-13-4-3-5-15(14(13)2)20-12-16(21)18-8-11-19-9-6-17-7-10-19/h3-5,17H,6-12H2,1-2H3,(H,18,21)
InChIKeyULASXQLCILEWBQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.50
Rot. Bonds6

About 2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide

2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide (PubChem CID 19853197) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide
PubChem CID19853197
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide
SMILESCc1cccc(OCC(=S)NCCN2CCNCC2)c1C
InChIInChI=1S/C16H25N3OS/c1-13-4-3-5-15(14(13)2)20-12-16(21)18-8-11-19-9-6-17-7-10-19/h3-5,17H,6-12H2,1-2H3,(H,18,21)
InChIKeyULASXQLCILEWBQ-UHFFFAOYSA-N
XLogP1.50
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.50
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-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide (CID 19853197) is 2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide is Cc1cccc(OCC(=S)NCCN2CCNCC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide?
The InChIKey is ULASXQLCILEWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13-4-3-5-15(14(13)2)20-12-16(21)18-8-11-19-9-6-17-7-10-19/h3-5,17H,6-12H2,1-2H3,(H,18,21).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide?
2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide has a molecular weight of 307.46 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-(2-piperazin-1-ylethyl)ethanethioamide is sourced from PubChem (CID 19853197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).