2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide

C14H25N5S — CID 63341838

IUPAC2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCCn2ccnc2)CC1
InChIInChI=1S/C14H25N5S/c1-2-13(14(15)20)19-10-8-17(9-11-19)5-3-6-18-7-4-16-12-18/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H2,15,20)
InChIKeyOARLECHHZZFMIX-UHFFFAOYSA-N
MW295.46 g/mol
LogP0.96
Rot. Bonds7

About 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide

2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide (PubChem CID 63341838) has the molecular formula C14H25N5S and a molecular weight of 295.46 g/mol. Its IUPAC name is 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide
PubChem CID63341838
Molecular FormulaC14H25N5S
Molecular Weight295.46 g/mol
Exact Mass295.18
IUPAC Name2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCCn2ccnc2)CC1
InChIInChI=1S/C14H25N5S/c1-2-13(14(15)20)19-10-8-17(9-11-19)5-3-6-18-7-4-16-12-18/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H2,15,20)
InChIKeyOARLECHHZZFMIX-UHFFFAOYSA-N
XLogP0.96
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-imidazol-1-ylpropyl)-4-propylpiperazine
CID 174856512
2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]pentan-1-amine
CID 63343574
2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
CID 107703812
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]ethanamine
CID 55149857
2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide
CID 79356102
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide
CID 63341583
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
4-imidazol-1-ylbutanethioamide
CID 19417737
1-[1-(3-imidazol-1-ylpropyl)piperidin-4-yl]-N-methylethanamine
CID 63853072
2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]butanethioamide
CID 82898823
2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
CID 63341499

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide (CID 63341838) is 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CCCn2ccnc2)CC1.
What is the InChIKey of 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide?
The InChIKey is OARLECHHZZFMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5S/c1-2-13(14(15)20)19-10-8-17(9-11-19)5-3-6-18-7-4-16-12-18/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H2,15,20).
What are the key properties of 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide?
2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide has a molecular weight of 295.46 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-imidazol-1-ylpropyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63341838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).