1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium

C22H26N2S+2 — CID 3310157

IUPAC1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium
SMILESCc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)s1
InChIInChI=1S/C22H24N2S/c1-18-12-13-21(25-18)22-23(16-19-8-4-2-5-9-19)14-15-24(22)17-20-10-6-3-7-11-20/h2-13,22H,14-17H2,1H3/p+2
InChIKeyIYYJKTNSUICJAS-UHFFFAOYSA-P
MW350.53 g/mol
LogP2.24
Rot. Bonds5

About 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium

1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium (PubChem CID 3310157) has the molecular formula C22H26N2S+2 and a molecular weight of 350.53 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium.

Molecular Properties

Compound Name1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium
PubChem CID3310157
Molecular FormulaC22H26N2S+2
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC Name1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium
SMILESCc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)s1
InChIInChI=1S/C22H24N2S/c1-18-12-13-21(25-18)22-23(16-19-8-4-2-5-9-19)14-15-24(22)17-20-10-6-3-7-11-20/h2-13,22H,14-17H2,1H3/p+2
InChIKeyIYYJKTNSUICJAS-UHFFFAOYSA-P
XLogP2.24
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium?
The IUPAC name of 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium (CID 3310157) is 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium.
What is the SMILES notation for 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium?
The canonical SMILES for 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium is Cc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)s1.
What is the InChIKey of 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium?
The InChIKey is IYYJKTNSUICJAS-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H24N2S/c1-18-12-13-21(25-18)22-23(16-19-8-4-2-5-9-19)14-15-24(22)17-20-10-6-3-7-11-20/h2-13,22H,14-17H2,1H3/p+2.
What are the key properties of 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium?
1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium has a molecular weight of 350.53 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(5-methylthiophen-2-yl)imidazolidine-1,3-diium is sourced from PubChem (CID 3310157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).