1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine

C21H28N2S — CID 23767471

IUPAC1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H28N2S/c1-17-4-7-20(18(2)14-17)16-23-12-10-22(11-13-23)15-19-5-8-21(24-3)9-6-19/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyXNEHPPKWNXPSDM-UHFFFAOYSA-N
MW340.54 g/mol
LogP4.34
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine

1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 23767471) has the molecular formula C21H28N2S and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID23767471
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H28N2S/c1-17-4-7-20(18(2)14-17)16-23-12-10-22(11-13-23)15-19-5-8-21(24-3)9-6-19/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyXNEHPPKWNXPSDM-UHFFFAOYSA-N
XLogP4.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010057
1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 18151864
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(2-fluorophenyl)methanimine
CID 879090
(Z)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-phenylmethanimine
CID 5415240
[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 114478531
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 77080320

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 23767471) is 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine is CSc1ccc(CN2CCN(Cc3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is XNEHPPKWNXPSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S/c1-17-4-7-20(18(2)14-17)16-23-12-10-22(11-13-23)15-19-5-8-21(24-3)9-6-19/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 340.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 23767471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).