2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone

C9H19N3OS — CID 66217030

IUPAC2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone
SMILESNCCCSCC(=O)N1CCNCC1
InChIInChI=1S/C9H19N3OS/c10-2-1-7-14-8-9(13)12-5-3-11-4-6-12/h11H,1-8,10H2
InChIKeyWYEZDYWJHUDRAZ-UHFFFAOYSA-N
MW217.34 g/mol
LogP-0.50
Rot. Bonds5

About 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone

2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone (PubChem CID 66217030) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone
PubChem CID66217030
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone
SMILESNCCCSCC(=O)N1CCNCC1
InChIInChI=1S/C9H19N3OS/c10-2-1-7-14-8-9(13)12-5-3-11-4-6-12/h11H,1-8,10H2
InChIKeyWYEZDYWJHUDRAZ-UHFFFAOYSA-N
XLogP-0.50
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-aminopropylsulfanyl)acetyl]piperidine-4-carbohydrazide
CID 66218506
2-(4-aminobutan-2-ylsulfanyl)-1-piperazin-1-ylethanone
CID 66226245
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
2-(1-aminopropan-2-ylsulfanyl)-1-piperazin-1-ylethanone
CID 66244111
2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 66230148
1-(azepan-1-yl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66114073
4-amino-3-methyl-1-piperazin-1-ylbutan-1-one
CID 81072124
1-piperazin-1-yl-3-propan-2-ylsulfanylpropan-1-one
CID 62544723
5-oxo-5-piperazin-1-ylpentanehydrazide
CID 2760267
1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone
CID 119578055
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile
CID 82531324
1-[2-(3-hydroxypropylsulfanyl)acetyl]piperidin-4-one
CID 66127240

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone?
The IUPAC name of 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone (CID 66217030) is 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone is NCCCSCC(=O)N1CCNCC1.
What is the InChIKey of 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone?
The InChIKey is WYEZDYWJHUDRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c10-2-1-7-14-8-9(13)12-5-3-11-4-6-12/h11H,1-8,10H2.
What are the key properties of 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone?
2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone has a molecular weight of 217.34 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanyl)-1-piperazin-1-ylethanone is sourced from PubChem (CID 66217030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).