1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine

C13H20N2S — CID 117034421

IUPAC1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine
SMILESCc1ccc(SCC2CNCCN2C)cc1
InChIInChI=1S/C13H20N2S/c1-11-3-5-13(6-4-11)16-10-12-9-14-7-8-15(12)2/h3-6,12,14H,7-10H2,1-2H3
InChIKeyDFUAYAGZTUIBHW-UHFFFAOYSA-N
MW236.38 g/mol
LogP1.99
Rot. Bonds3

About 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine

1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine (PubChem CID 117034421) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine.

Molecular Properties

Compound Name1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine
PubChem CID117034421
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine
SMILESCc1ccc(SCC2CNCCN2C)cc1
InChIInChI=1S/C13H20N2S/c1-11-3-5-13(6-4-11)16-10-12-9-14-7-8-15(12)2/h3-6,12,14H,7-10H2,1-2H3
InChIKeyDFUAYAGZTUIBHW-UHFFFAOYSA-N
XLogP1.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]piperazine
CID 117034430
2-[(5-chlorothiophen-2-yl)sulfanylmethyl]-1-methylpiperazine
CID 117034439
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
N-[(2,5-dimethylphenyl)methyl]-N-methyl-1-(1-methylpiperazin-2-yl)methanamine
CID 115238409
(2R)-2-[(3,4-dimethylphenyl)methyl]-1-methylpiperazine
CID 95442733
1-methyl-2-[(2,3,4-trimethylphenyl)methyl]piperazine
CID 116928083
1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane
CID 43162549
[(2R)-1-methylpiperazin-2-yl]methanol
CID 51669493
(2S)-2-[(3,4-dimethylphenyl)methyl]-1-methylpiperazine;dihydrochloride
CID 154574727
1-[2-methyl-1-(4-methylphenyl)sulfanylpropan-2-yl]piperazine
CID 117035736
N-methyl-1-(3-methylphenyl)-2-(1-methylpiperazin-2-yl)ethanamine
CID 116956962
ethane;(1-methylpiperazin-2-yl)methanethiol
CID 171068891

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine?
The IUPAC name of 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine (CID 117034421) is 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine.
What is the SMILES notation for 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine?
The canonical SMILES for 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine is Cc1ccc(SCC2CNCCN2C)cc1.
What is the InChIKey of 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine?
The InChIKey is DFUAYAGZTUIBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-11-3-5-13(6-4-11)16-10-12-9-14-7-8-15(12)2/h3-6,12,14H,7-10H2,1-2H3.
What are the key properties of 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine?
1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine has a molecular weight of 236.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine is sourced from PubChem (CID 117034421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).