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

C13H22N2S+2 — CID 6920428

IUPAC1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
SMILESCSc1ccc(C[NH+]2CC[NH+](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/p+2
InChIKeyFCVSPIQJYUBOLV-UHFFFAOYSA-P
MW238.40 g/mol
LogP-0.68
Rot. Bonds3

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

1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium (PubChem CID 6920428) has the molecular formula C13H22N2S+2 and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
PubChem CID6920428
Molecular FormulaC13H22N2S+2
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
SMILESCSc1ccc(C[NH+]2CC[NH+](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/p+2
InChIKeyFCVSPIQJYUBOLV-UHFFFAOYSA-P
XLogP-0.68
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
CID 6939873
1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 7440851
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737
N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine
CID 7370782
1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
CID 6940212
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine
CID 2180312
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
1-ethyl-4-methylsulfanylbenzene
CID 142218139
2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286719
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
1-(bromomethyl)-4-methylsulfanylbenzene
CID 11367930

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium (CID 6920428) is 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium is CSc1ccc(C[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is FCVSPIQJYUBOLV-UHFFFAOYSA-P. 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/p+2.
What are the key properties of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium?
1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 238.40 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6920428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).