1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine

C20H26N2S — CID 4043380

IUPAC1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(C(c2cc(C)cc(C)c2)N2CCNCC2)cc1
InChIInChI=1S/C20H26N2S/c1-15-12-16(2)14-18(13-15)20(22-10-8-21-9-11-22)17-4-6-19(23-3)7-5-17/h4-7,12-14,20-21H,8-11H2,1-3H3
InChIKeyRDRCXUARORCCDS-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.02
Rot. Bonds4

About 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine

1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 4043380) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID4043380
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(C(c2cc(C)cc(C)c2)N2CCNCC2)cc1
InChIInChI=1S/C20H26N2S/c1-15-12-16(2)14-18(13-15)20(22-10-8-21-9-11-22)17-4-6-19(23-3)7-5-17/h4-7,12-14,20-21H,8-11H2,1-3H3
InChIKeyRDRCXUARORCCDS-UHFFFAOYSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperazine
CID 3960727
1-[(4-methylsulfanylphenyl)-naphthalen-2-ylmethyl]piperazine
CID 3348475
1-[(4-methylsulfanylphenyl)-(5-methylthiophen-2-yl)methyl]piperazine
CID 3347906
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 3798790
1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171281961
1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4585079
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine
CID 171294567
1-[(3-fluorophenyl)-(4-methylphenyl)methyl]piperazine
CID 3971092
1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4317657
1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride
CID 171177666

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine (CID 4043380) is 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine is CSc1ccc(C(c2cc(C)cc(C)c2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is RDRCXUARORCCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-15-12-16(2)14-18(13-15)20(22-10-8-21-9-11-22)17-4-6-19(23-3)7-5-17/h4-7,12-14,20-21H,8-11H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine?
1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 326.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 4043380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).