2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide

C15H31N3OS — CID 106452837

IUPAC2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCOCC(C)C)CC1
InChIInChI=1S/C15H31N3OS/c1-4-5-14(15(16)20)18-8-6-17(7-9-18)10-11-19-12-13(2)3/h13-14H,4-12H2,1-3H3,(H2,16,20)
InChIKeyJRTNDUBOIKJNFF-UHFFFAOYSA-N
MW301.50 g/mol
LogP1.73
Rot. Bonds9

About 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide

2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide (PubChem CID 106452837) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide
PubChem CID106452837
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC Name2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCOCC(C)C)CC1
InChIInChI=1S/C15H31N3OS/c1-4-5-14(15(16)20)18-8-6-17(7-9-18)10-11-19-12-13(2)3/h13-14H,4-12H2,1-3H3,(H2,16,20)
InChIKeyJRTNDUBOIKJNFF-UHFFFAOYSA-N
XLogP1.73
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-ethoxyethyl)piperazin-1-yl]pentanethioamide
CID 63341671
2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
CID 63341499
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide
CID 63341583
2-[4-(5-hydroxypentyl)piperazin-1-yl]pentanethioamide
CID 63341676
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide
CID 63341841
2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide
CID 103033744
2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide
CID 55202758
2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
CID 63341932
2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]ethanamine
CID 106450826
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propanethioamide
CID 63341482
1-(2-bromoethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine
CID 106457754
2-(4-benzylpiperazin-1-yl)pentanethioamide
CID 63341589

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide (CID 106452837) is 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(CCOCC(C)C)CC1.
What is the InChIKey of 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide?
The InChIKey is JRTNDUBOIKJNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-4-5-14(15(16)20)18-8-6-17(7-9-18)10-11-19-12-13(2)3/h13-14H,4-12H2,1-3H3,(H2,16,20).
What are the key properties of 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide?
2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide has a molecular weight of 301.50 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 106452837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).