2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide

C13H25N3OS — CID 55215267

IUPAC2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide
SMILESCCCC(C(=O)N1CCN(C)C(CC)C1)C(N)=S
InChIInChI=1S/C13H25N3OS/c1-4-6-11(12(14)18)13(17)16-8-7-15(3)10(5-2)9-16/h10-11H,4-9H2,1-3H3,(H2,14,18)
InChIKeyUJGFLHNMAYXQDO-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.24
Rot. Bonds5

About 2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide

2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide (PubChem CID 55215267) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide.

Molecular Properties

Compound Name2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide
PubChem CID55215267
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide
SMILESCCCC(C(=O)N1CCN(C)C(CC)C1)C(N)=S
InChIInChI=1S/C13H25N3OS/c1-4-6-11(12(14)18)13(17)16-8-7-15(3)10(5-2)9-16/h10-11H,4-9H2,1-3H3,(H2,14,18)
InChIKeyUJGFLHNMAYXQDO-UHFFFAOYSA-N
XLogP1.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.24
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-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide?
The IUPAC name of 2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide (CID 55215267) is 2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide.
What is the SMILES notation for 2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide?
The canonical SMILES for 2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide is CCCC(C(=O)N1CCN(C)C(CC)C1)C(N)=S.
What is the InChIKey of 2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide?
The InChIKey is UJGFLHNMAYXQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-6-11(12(14)18)13(17)16-8-7-15(3)10(5-2)9-16/h10-11H,4-9H2,1-3H3,(H2,14,18).
What are the key properties of 2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide?
2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide has a molecular weight of 271.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-methylpiperazine-1-carbonyl)pentanethioamide is sourced from PubChem (CID 55215267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).