1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine

C14H22N2O2S — CID 117454038

IUPAC1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCNCC2)c(SC)cc1OC
InChIInChI=1S/C14H22N2O2S/c1-17-12-8-11(10-16-6-4-15-5-7-16)14(19-3)9-13(12)18-2/h8-9,15H,4-7,10H2,1-3H3
InChIKeyISESTIUMXWOGHK-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.83
Rot. Bonds5

About 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine

1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine (PubChem CID 117454038) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
PubChem CID117454038
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCNCC2)c(SC)cc1OC
InChIInChI=1S/C14H22N2O2S/c1-17-12-8-11(10-16-6-4-15-5-7-16)14(19-3)9-13(12)18-2/h8-9,15H,4-7,10H2,1-3H3
InChIKeyISESTIUMXWOGHK-UHFFFAOYSA-N
XLogP1.83
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120967616
1-[(2,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
CID 46736385
1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine
CID 117429286
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
1-[(3-fluoro-2,4,5-trimethoxyphenyl)methyl]piperazine
CID 117457867
1-[[4,5-dimethoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 117489558
1-[(2-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390256
1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine
CID 117424931
1-[(5-fluoro-3-methoxy-2-methylphenyl)methyl]piperazine
CID 84700768
5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
1-[(2-methoxy-6-methylsulfanylphenyl)methyl]piperazine
CID 117384519
1-[(1-fluoro-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]piperazine
CID 117446549

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine (CID 117454038) is 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine is COc1cc(CN2CCNCC2)c(SC)cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is ISESTIUMXWOGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-17-12-8-11(10-16-6-4-15-5-7-16)14(19-3)9-13(12)18-2/h8-9,15H,4-7,10H2,1-3H3.
What are the key properties of 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine?
1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 282.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 117454038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).