1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine

C20H26N2S — CID 10245844

IUPAC1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine
SMILESCc1cccc(N2CCN(CCCSc3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2S/c1-18-7-5-8-19(17-18)22-14-12-21(13-15-22)11-6-16-23-20-9-3-2-4-10-20/h2-5,7-10,17H,6,11-16H2,1H3
InChIKeyZHUHEUSMACZXIP-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.30
Rot. Bonds6

About 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine

1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine (PubChem CID 10245844) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine
PubChem CID10245844
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine
SMILESCc1cccc(N2CCN(CCCSc3ccccc3)CC2)c1
InChIInChI=1S/C20H26N2S/c1-18-7-5-8-19(17-18)22-14-12-21(13-15-22)11-6-16-23-20-9-3-2-4-10-20/h2-5,7-10,17H,6,11-16H2,1H3
InChIKeyZHUHEUSMACZXIP-UHFFFAOYSA-N
XLogP4.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Triflupromazine
CID 5568
Etymemazine
CID 71823
Ethylisobutrazine Hydrochloride
CID 71822
1-Benzyl-4-phenylpiperazine
CID 511484
1-Benzyl-4-[3-(methylsulfonyl)phenyl]piperazine
CID 45380179
N,N-Dimethyl-4-((phenylthio)methyl)benzenamine
CID 96780
[4-(3-Methylphenyl)piperazin-1-yl](phenyl)methanethione
CID 269720
(4-Dimethylaminophenyl)-(4-phenylpiperazin-1-yl)methanethione
CID 660327
N,N-dimethyl-N-(4-{[4-(4-methylphenyl)piperazin-1-yl]carbonothioyl}phenyl)amine
CID 1540890
2-(Benzylthio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 882075
1-(2-p-Tolylsulfanyl-phenyl)-piperazine Hydrochloride
CID 21864917
Vortioxetine Impurity 152
CID 53237671

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine?
The IUPAC name of 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine (CID 10245844) is 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine.
What is the SMILES notation for 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine?
The canonical SMILES for 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine is Cc1cccc(N2CCN(CCCSc3ccccc3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine?
The InChIKey is ZHUHEUSMACZXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-18-7-5-8-19(17-18)22-14-12-21(13-15-22)11-6-16-23-20-9-3-2-4-10-20/h2-5,7-10,17H,6,11-16H2,1H3.
What are the key properties of 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine?
1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine has a molecular weight of 326.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine is sourced from PubChem (CID 10245844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).