2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide

C17H27N3S — CID 63341932

IUPAC2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C17H27N3S/c1-2-6-16(17(18)21)20-13-11-19(12-14-20)10-9-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,18,21)
InChIKeyNPNRVIZDFRNOFQ-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.30
Rot. Bonds7

About 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide

2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide (PubChem CID 63341932) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
PubChem CID63341932
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C17H27N3S/c1-2-6-16(17(18)21)20-13-11-19(12-14-20)10-9-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,18,21)
InChIKeyNPNRVIZDFRNOFQ-UHFFFAOYSA-N
XLogP2.30
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.30
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-benzylpiperazin-1-yl)pentanethioamide
CID 63341589
2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342094
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide
CID 63341583
2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
CID 63341499
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide
CID 63341766
2-[4-(2-ethoxyethyl)piperazin-1-yl]pentanethioamide
CID 63341671
2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide
CID 63341675
2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide
CID 55202758
2-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342490
2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide
CID 103033744
2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide
CID 106452837
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110911444

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide (CID 63341932) is 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide?
The InChIKey is NPNRVIZDFRNOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-2-6-16(17(18)21)20-13-11-19(12-14-20)10-9-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,18,21).
What are the key properties of 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide?
2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide has a molecular weight of 305.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 63341932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).