2-(4-benzylpiperazin-1-yl)pentanethioamide

C16H25N3S — CID 63341589

IUPAC2-(4-benzylpiperazin-1-yl)pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-2-6-15(16(17)20)19-11-9-18(10-12-19)13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H2,17,20)
InChIKeyLMLBDXMGSOEQKA-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.26
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)pentanethioamide

2-(4-benzylpiperazin-1-yl)pentanethioamide (PubChem CID 63341589) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)pentanethioamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)pentanethioamide
PubChem CID63341589
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-(4-benzylpiperazin-1-yl)pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-2-6-15(16(17)20)19-11-9-18(10-12-19)13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H2,17,20)
InChIKeyLMLBDXMGSOEQKA-UHFFFAOYSA-N
XLogP2.26
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
CID 63341932
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide
CID 63341766
2-(4-benzylpiperazin-1-yl)pentanehydrazide
CID 83052064
2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide
CID 63341675
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341575
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341798
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63342013
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pentanethioamide
CID 63342588
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-[4-(2-ethoxyethyl)piperazin-1-yl]pentanethioamide
CID 63341671
(2R)-2-(4-benzylpiperazin-1-yl)propan-1-ol
CID 129395668

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)pentanethioamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)pentanethioamide (CID 63341589) is 2-(4-benzylpiperazin-1-yl)pentanethioamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)pentanethioamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)pentanethioamide is CCCC(C(N)=S)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)pentanethioamide?
The InChIKey is LMLBDXMGSOEQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-2-6-15(16(17)20)19-11-9-18(10-12-19)13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H2,17,20).
What are the key properties of 2-(4-benzylpiperazin-1-yl)pentanethioamide?
2-(4-benzylpiperazin-1-yl)pentanethioamide has a molecular weight of 291.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)pentanethioamide is sourced from PubChem (CID 63341589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).