2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide

C14H27N3OS — CID 55116586

IUPAC2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide
SMILESCCCC(C(=O)N1CCN(C(C)CC)CC1)C(N)=S
InChIInChI=1S/C14H27N3OS/c1-4-6-12(13(15)19)14(18)17-9-7-16(8-10-17)11(3)5-2/h11-12H,4-10H2,1-3H3,(H2,15,19)
InChIKeyYCIZPWDVLMVOAS-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.63
Rot. Bonds6

About 2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide

2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide (PubChem CID 55116586) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide
PubChem CID55116586
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide
SMILESCCCC(C(=O)N1CCN(C(C)CC)CC1)C(N)=S
InChIInChI=1S/C14H27N3OS/c1-4-6-12(13(15)19)14(18)17-9-7-16(8-10-17)11(3)5-2/h11-12H,4-10H2,1-3H3,(H2,15,19)
InChIKeyYCIZPWDVLMVOAS-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.63
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-butan-2-ylpiperazine-1-carbonyl)pentanethioamide?
The IUPAC name of 2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide (CID 55116586) is 2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide.
What is the SMILES notation for 2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide?
The canonical SMILES for 2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide is CCCC(C(=O)N1CCN(C(C)CC)CC1)C(N)=S.
What is the InChIKey of 2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide?
The InChIKey is YCIZPWDVLMVOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-4-6-12(13(15)19)14(18)17-9-7-16(8-10-17)11(3)5-2/h11-12H,4-10H2,1-3H3,(H2,15,19).
What are the key properties of 2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide?
2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide has a molecular weight of 285.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazine-1-carbonyl)pentanethioamide is sourced from PubChem (CID 55116586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).