2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide

C16H32N4S — CID 63341583

IUPAC2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCCN2CCCC2)CC1
InChIInChI=1S/C16H32N4S/c1-2-6-15(16(17)21)20-13-11-19(12-14-20)10-5-9-18-7-3-4-8-18/h15H,2-14H2,1H3,(H2,17,21)
InChIKeyUEXFLTDHFRVOHJ-UHFFFAOYSA-N
MW312.53 g/mol
LogP1.54
Rot. Bonds8

About 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide

2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide (PubChem CID 63341583) has the molecular formula C16H32N4S and a molecular weight of 312.53 g/mol. Its IUPAC name is 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide
PubChem CID63341583
Molecular FormulaC16H32N4S
Molecular Weight312.53 g/mol
Exact Mass312.23
IUPAC Name2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCCN2CCCC2)CC1
InChIInChI=1S/C16H32N4S/c1-2-6-15(16(17)21)20-13-11-19(12-14-20)10-5-9-18-7-3-4-8-18/h15H,2-14H2,1H3,(H2,17,21)
InChIKeyUEXFLTDHFRVOHJ-UHFFFAOYSA-N
XLogP1.54
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
CID 63341499
2-[4-(5-hydroxypentyl)piperazin-1-yl]pentanethioamide
CID 63341676
2-[4-(2-ethoxyethyl)piperazin-1-yl]pentanethioamide
CID 63341671
2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide
CID 106452837
2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide
CID 55202758
2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide
CID 103033744
2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
CID 63341932
2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
CID 107703812
2-(4-benzylpiperazin-1-yl)pentanethioamide
CID 63341589
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide
CID 63341766
2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide
CID 63341675

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide (CID 63341583) is 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(CCCN2CCCC2)CC1.
What is the InChIKey of 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide?
The InChIKey is UEXFLTDHFRVOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4S/c1-2-6-15(16(17)21)20-13-11-19(12-14-20)10-5-9-18-7-3-4-8-18/h15H,2-14H2,1H3,(H2,17,21).
What are the key properties of 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide?
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide has a molecular weight of 312.53 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 63341583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).