2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide

C15H31N3OS — CID 103033744

IUPAC2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCC(C)(C)OC)CC1
InChIInChI=1S/C15H31N3OS/c1-5-6-13(14(16)20)18-11-9-17(10-12-18)8-7-15(2,3)19-4/h13H,5-12H2,1-4H3,(H2,16,20)
InChIKeyICZBSLBTGSKXJP-UHFFFAOYSA-N
MW301.50 g/mol
LogP1.87
Rot. Bonds8

About 2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide

2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide (PubChem CID 103033744) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is 2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide
PubChem CID103033744
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC Name2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCC(C)(C)OC)CC1
InChIInChI=1S/C15H31N3OS/c1-5-6-13(14(16)20)18-11-9-17(10-12-18)8-7-15(2,3)19-4/h13H,5-12H2,1-4H3,(H2,16,20)
InChIKeyICZBSLBTGSKXJP-UHFFFAOYSA-N
XLogP1.87
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
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-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide (CID 103033744) is 2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(CCC(C)(C)OC)CC1.
What is the InChIKey of 2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide?
The InChIKey is ICZBSLBTGSKXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-5-6-13(14(16)20)18-11-9-17(10-12-18)8-7-15(2,3)19-4/h13H,5-12H2,1-4H3,(H2,16,20).
What are the key properties of 2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide?
2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide has a molecular weight of 301.50 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 103033744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).