5-(4-tert-butylpiperazin-1-yl)pentanethioamide

C13H27N3S — CID 54967138

IUPAC5-(4-tert-butylpiperazin-1-yl)pentanethioamide
SMILESCC(C)(C)N1CCN(CCCCC(N)=S)CC1
InChIInChI=1S/C13H27N3S/c1-13(2,3)16-10-8-15(9-11-16)7-5-4-6-12(14)17/h4-11H2,1-3H3,(H2,14,17)
InChIKeyKOHIZTZNUDHYHI-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.86
Rot. Bonds5

About 5-(4-tert-butylpiperazin-1-yl)pentanethioamide

5-(4-tert-butylpiperazin-1-yl)pentanethioamide (PubChem CID 54967138) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 5-(4-tert-butylpiperazin-1-yl)pentanethioamide.

Molecular Properties

Compound Name5-(4-tert-butylpiperazin-1-yl)pentanethioamide
PubChem CID54967138
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name5-(4-tert-butylpiperazin-1-yl)pentanethioamide
SMILESCC(C)(C)N1CCN(CCCCC(N)=S)CC1
InChIInChI=1S/C13H27N3S/c1-13(2,3)16-10-8-15(9-11-16)7-5-4-6-12(14)17/h4-11H2,1-3H3,(H2,14,17)
InChIKeyKOHIZTZNUDHYHI-UHFFFAOYSA-N
XLogP1.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylpiperazin-1-yl)pentanethioamide?
The IUPAC name of 5-(4-tert-butylpiperazin-1-yl)pentanethioamide (CID 54967138) is 5-(4-tert-butylpiperazin-1-yl)pentanethioamide.
What is the SMILES notation for 5-(4-tert-butylpiperazin-1-yl)pentanethioamide?
The canonical SMILES for 5-(4-tert-butylpiperazin-1-yl)pentanethioamide is CC(C)(C)N1CCN(CCCCC(N)=S)CC1.
What is the InChIKey of 5-(4-tert-butylpiperazin-1-yl)pentanethioamide?
The InChIKey is KOHIZTZNUDHYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-13(2,3)16-10-8-15(9-11-16)7-5-4-6-12(14)17/h4-11H2,1-3H3,(H2,14,17).
What are the key properties of 5-(4-tert-butylpiperazin-1-yl)pentanethioamide?
5-(4-tert-butylpiperazin-1-yl)pentanethioamide has a molecular weight of 257.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylpiperazin-1-yl)pentanethioamide is sourced from PubChem (CID 54967138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).