1-(6-butylsulfanyl-2-pyridinyl)piperazine

C13H21N3S — CID 14570973

IUPAC1-(6-butylsulfanyl-2-pyridinyl)piperazine
SMILESCCCCSc1cccc(N2CCNCC2)n1
InChIInChI=1S/C13H21N3S/c1-2-3-11-17-13-6-4-5-12(15-13)16-9-7-14-8-10-16/h4-6,14H,2-3,7-11H2,1H3
InChIKeyTWHZQGKJLIPNKC-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.38
Rot. Bonds5

About 1-(6-butylsulfanyl-2-pyridinyl)piperazine

1-(6-butylsulfanyl-2-pyridinyl)piperazine (PubChem CID 14570973) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-(6-butylsulfanyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(6-butylsulfanyl-2-pyridinyl)piperazine
PubChem CID14570973
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1-(6-butylsulfanyl-2-pyridinyl)piperazine
SMILESCCCCSc1cccc(N2CCNCC2)n1
InChIInChI=1S/C13H21N3S/c1-2-3-11-17-13-6-4-5-12(15-13)16-9-7-14-8-10-16/h4-6,14H,2-3,7-11H2,1H3
InChIKeyTWHZQGKJLIPNKC-UHFFFAOYSA-N
XLogP2.38
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-butylsulfanyl-2-pyridinyl)piperazine?
The IUPAC name of 1-(6-butylsulfanyl-2-pyridinyl)piperazine (CID 14570973) is 1-(6-butylsulfanyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(6-butylsulfanyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-(6-butylsulfanyl-2-pyridinyl)piperazine is CCCCSc1cccc(N2CCNCC2)n1.
What is the InChIKey of 1-(6-butylsulfanyl-2-pyridinyl)piperazine?
The InChIKey is TWHZQGKJLIPNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-2-3-11-17-13-6-4-5-12(15-13)16-9-7-14-8-10-16/h4-6,14H,2-3,7-11H2,1H3.
What are the key properties of 1-(6-butylsulfanyl-2-pyridinyl)piperazine?
1-(6-butylsulfanyl-2-pyridinyl)piperazine has a molecular weight of 251.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butylsulfanyl-2-pyridinyl)piperazine is sourced from PubChem (CID 14570973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).