2-(4-butanoylpiperazin-1-yl)butanethioamide

C12H23N3OS — CID 63340184

IUPAC2-(4-butanoylpiperazin-1-yl)butanethioamide
SMILESCCCC(=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C12H23N3OS/c1-3-5-11(16)15-8-6-14(7-9-15)10(4-2)12(13)17/h10H,3-9H2,1-2H3,(H2,13,17)
InChIKeySBPSWUCEPFSPPN-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.00
Rot. Bonds5

About 2-(4-butanoylpiperazin-1-yl)butanethioamide

2-(4-butanoylpiperazin-1-yl)butanethioamide (PubChem CID 63340184) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-(4-butanoylpiperazin-1-yl)butanethioamide.

Molecular Properties

Compound Name2-(4-butanoylpiperazin-1-yl)butanethioamide
PubChem CID63340184
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-(4-butanoylpiperazin-1-yl)butanethioamide
SMILESCCCC(=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C12H23N3OS/c1-3-5-11(16)15-8-6-14(7-9-15)10(4-2)12(13)17/h10H,3-9H2,1-2H3,(H2,13,17)
InChIKeySBPSWUCEPFSPPN-UHFFFAOYSA-N
XLogP1.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butanoylpiperazin-1-yl)butanethioamide?
The IUPAC name of 2-(4-butanoylpiperazin-1-yl)butanethioamide (CID 63340184) is 2-(4-butanoylpiperazin-1-yl)butanethioamide.
What is the SMILES notation for 2-(4-butanoylpiperazin-1-yl)butanethioamide?
The canonical SMILES for 2-(4-butanoylpiperazin-1-yl)butanethioamide is CCCC(=O)N1CCN(C(CC)C(N)=S)CC1.
What is the InChIKey of 2-(4-butanoylpiperazin-1-yl)butanethioamide?
The InChIKey is SBPSWUCEPFSPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-3-5-11(16)15-8-6-14(7-9-15)10(4-2)12(13)17/h10H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of 2-(4-butanoylpiperazin-1-yl)butanethioamide?
2-(4-butanoylpiperazin-1-yl)butanethioamide has a molecular weight of 257.40 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoylpiperazin-1-yl)butanethioamide is sourced from PubChem (CID 63340184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).