2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile

C22H17N3O2S — CID 51333113

IUPAC2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile
SMILESCC1(c2cccs2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O
InChIInChI=1S/C22H17N3O2S/c1-22(19-7-4-12-28-19)20(26)25(21(27)24-22)14-15-8-10-16(11-9-15)18-6-3-2-5-17(18)13-23/h2-12H,14H2,1H3,(H,24,27)
InChIKeyBHQULYMHOOQKHJ-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.25
Rot. Bonds4

About 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile

2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile (PubChem CID 51333113) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile
PubChem CID51333113
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile
SMILESCC1(c2cccs2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O
InChIInChI=1S/C22H17N3O2S/c1-22(19-7-4-12-28-19)20(26)25(21(27)24-22)14-15-8-10-16(11-9-15)18-6-3-2-5-17(18)13-23/h2-12H,14H2,1H3,(H,24,27)
InChIKeyBHQULYMHOOQKHJ-UHFFFAOYSA-N
XLogP4.25
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]benzonitrile
CID 71899736
(5S)-3-benzyl-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 51592541
2-[4-[[(4S)-4-(furan-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]phenyl]benzonitrile
CID 30292753
2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile
CID 55512352
(5S)-3-ethyl-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 92591093
(5R)-5-methyl-3-(2-methylpropyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 92579088
3-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 55481018
(5S)-5-methyl-3-(3-methylbutyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 95142893
3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 51288617
4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
(5S)-3-(3,3-dimethyl-2-oxobutyl)-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 92582836
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 51288632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile (CID 51333113) is 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile is CC1(c2cccs2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O.
What is the InChIKey of 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is BHQULYMHOOQKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-22(19-7-4-12-28-19)20(26)25(21(27)24-22)14-15-8-10-16(11-9-15)18-6-3-2-5-17(18)13-23/h2-12H,14H2,1H3,(H,24,27).
What are the key properties of 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 387.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 51333113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).