1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride

C13H20Cl4N2S — CID 131880724

IUPAC1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc(Cl)c(SCCCN2CCNCC2)c1
InChIInChI=1S/C13H18Cl2N2S.2ClH/c14-11-2-3-12(15)13(10-11)18-9-1-6-17-7-4-16-5-8-17;;/h2-3,10,16H,1,4-9H2;2*1H
InChIKeyJCJSOXJNHGMMCV-UHFFFAOYSA-N
MW378.20 g/mol
LogP4.22
Rot. Bonds5

About 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride

1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride (PubChem CID 131880724) has the molecular formula C13H20Cl4N2S and a molecular weight of 378.20 g/mol. Its IUPAC name is 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
PubChem CID131880724
Molecular FormulaC13H20Cl4N2S
Molecular Weight378.20 g/mol
Exact Mass376.01
IUPAC Name1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc(Cl)c(SCCCN2CCNCC2)c1
InChIInChI=1S/C13H18Cl2N2S.2ClH/c14-11-2-3-12(15)13(10-11)18-9-1-6-17-7-4-16-5-8-17;;/h2-3,10,16H,1,4-9H2;2*1H
InChIKeyJCJSOXJNHGMMCV-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dichlorophenyl)sulfanylethyl]-N-methyl-2-piperazin-1-ylethanamine
CID 63266412
2-(2,5-dichlorophenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392216
1-[3-(2,5-dimethylphenyl)sulfanylpropyl]piperazine
CID 117034526
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazin-1-ium chloride
CID 5351639
1-[4-(2,5-dichlorophenoxy)butyl]piperazine
CID 2299434
1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane
CID 83931363
1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile
CID 79085341
2-(2,5-dichlorophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide
CID 119447334
(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride
CID 119904978
1-[3-(3-chlorophenyl)propyl]piperazine;dihydrochloride
CID 52984150
2,5-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443285
2-(2-chlorophenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119392698

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride (CID 131880724) is 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride is Cl.Cl.Clc1ccc(Cl)c(SCCCN2CCNCC2)c1.
What is the InChIKey of 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride?
The InChIKey is JCJSOXJNHGMMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2S.2ClH/c14-11-2-3-12(15)13(10-11)18-9-1-6-17-7-4-16-5-8-17;;/h2-3,10,16H,1,4-9H2;2*1H.
What are the key properties of 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride?
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride has a molecular weight of 378.20 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 131880724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).