3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile

C16H12FN3O2S — CID 94813765

IUPAC3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@]1(c2ccsc2)NC(=O)N(Cc2ccc(C#N)cc2F)C1=O
InChIInChI=1S/C16H12FN3O2S/c1-16(12-4-5-23-9-12)14(21)20(15(22)19-16)8-11-3-2-10(7-18)6-13(11)17/h2-6,9H,8H2,1H3,(H,19,22)/t16-/m1/s1
InChIKeyLVTYIWWHYVUUKD-MRXNPFEDSA-N
MW329.36 g/mol
LogP2.73
Rot. Bonds3

About 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile

3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 94813765) has the molecular formula C16H12FN3O2S and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile
PubChem CID94813765
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@]1(c2ccsc2)NC(=O)N(Cc2ccc(C#N)cc2F)C1=O
InChIInChI=1S/C16H12FN3O2S/c1-16(12-4-5-23-9-12)14(21)20(15(22)19-16)8-11-3-2-10(7-18)6-13(11)17/h2-6,9H,8H2,1H3,(H,19,22)/t16-/m1/s1
InChIKeyLVTYIWWHYVUUKD-MRXNPFEDSA-N
XLogP2.73
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-fluorophenyl)methyl]-2-[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]acetamide
CID 52508482
(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7171098
1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea
CID 56827508
2-[[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 94799539
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2089145
(5R)-3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-5-thiophen-3-ylimidazolidine-2,4-dione
CID 94812329
(5R)-5-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-thiophen-3-ylimidazolidine-2,4-dione
CID 124573291
4-[(4R)-1-[(2-chlorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 8762131
3-[1-[(3-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 51106033
(5R)-3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 41080939
4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481321
N-[(4-cyano-2-fluorophenyl)methyl]-2-thiophen-3-ylacetamide
CID 63359741

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile (CID 94813765) is 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile is C[C@]1(c2ccsc2)NC(=O)N(Cc2ccc(C#N)cc2F)C1=O.
What is the InChIKey of 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is LVTYIWWHYVUUKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c1-16(12-4-5-23-9-12)14(21)20(15(22)19-16)8-11-3-2-10(7-18)6-13(11)17/h2-6,9H,8H2,1H3,(H,19,22)/t16-/m1/s1.
What are the key properties of 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 329.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 94813765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).