1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine

C20H26N2S — CID 1377205

IUPAC1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C20H26N2S/c1-16-5-4-6-20(17(16)2)22-13-11-21(12-14-22)15-18-7-9-19(23-3)10-8-18/h4-10H,11-15H2,1-3H3
InChIKeyLHQUBNUVCPNSBA-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.35
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine

1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 1377205) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID1377205
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C20H26N2S/c1-16-5-4-6-20(17(16)2)22-13-11-21(12-14-22)15-18-7-9-19(23-3)10-8-18/h4-10H,11-15H2,1-3H3
InChIKeyLHQUBNUVCPNSBA-UHFFFAOYSA-N
XLogP4.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
N-[4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 3592343
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dimethylphenyl)piperazine
CID 4987014
1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
CID 1377218
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 785695
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine;dihydrobromide
CID 142643740
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858990
1-(2,3-dimethylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328217

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 1377205) is 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine is CSc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is LHQUBNUVCPNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-16-5-4-6-20(17(16)2)22-13-11-21(12-14-22)15-18-7-9-19(23-3)10-8-18/h4-10H,11-15H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine?
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 326.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 1377205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).