1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine

C13H20N2S — CID 678221

IUPAC1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C13H20N2S/c1-14-7-9-15(10-8-14)11-12-3-5-13(16-2)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyFCVSPIQJYUBOLV-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.16
Rot. Bonds3

About 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine

1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 678221) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID678221
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C13H20N2S/c1-14-7-9-15(10-8-14)11-12-3-5-13(16-2)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyFCVSPIQJYUBOLV-UHFFFAOYSA-N
XLogP2.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 678221) is 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine is CSc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is FCVSPIQJYUBOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-14-7-9-15(10-8-14)11-12-3-5-13(16-2)6-4-12/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine?
1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 236.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 678221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).