1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine

C13H20N2S2 — CID 117424931

IUPAC1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine
SMILESCSc1ccc(CN2CCNCC2)c(SC)c1
InChIInChI=1S/C13H20N2S2/c1-16-12-4-3-11(13(9-12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyDRCTYUASCWXYSO-UHFFFAOYSA-N
MW268.45 g/mol
LogP2.54
Rot. Bonds4

About 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine

1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine (PubChem CID 117424931) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine
PubChem CID117424931
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine
SMILESCSc1ccc(CN2CCNCC2)c(SC)c1
InChIInChI=1S/C13H20N2S2/c1-16-12-4-3-11(13(9-12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyDRCTYUASCWXYSO-UHFFFAOYSA-N
XLogP2.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
CID 117454038
4-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperidine
CID 117422419
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine
CID 117429286
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
[2,4-bis(methylsulfanyl)phenyl]methanol
CID 54501035
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
1-[(4-propan-2-ylsulfanylphenyl)methyl]piperazine
CID 82264824
1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine
CID 116939916

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine (CID 117424931) is 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine is CSc1ccc(CN2CCNCC2)c(SC)c1.
What is the InChIKey of 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine?
The InChIKey is DRCTYUASCWXYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-16-12-4-3-11(13(9-12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3.
What are the key properties of 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine?
1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine has a molecular weight of 268.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine is sourced from PubChem (CID 117424931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).