3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

C18H18N4O3S2 — CID 41117291

IUPAC3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O
InChIInChI=1S/C18H18N4O3S2/c1-18(2)16(24)21(17(25)19-18)10-15(23)22-12(14-6-4-8-27-14)9-11(20-22)13-5-3-7-26-13/h3-8,12H,9-10H2,1-2H3,(H,19,25)/t12-/m0/s1
InChIKeyHDIPYJJPWJFSLZ-LBPRGKRZSA-N
MW402.50 g/mol
LogP2.82
Rot. Bonds4

About 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 41117291) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID41117291
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O
InChIInChI=1S/C18H18N4O3S2/c1-18(2)16(24)21(17(25)19-18)10-15(23)22-12(14-6-4-8-27-14)9-11(20-22)13-5-3-7-26-13/h3-8,12H,9-10H2,1-2H3,(H,19,25)/t12-/m0/s1
InChIKeyHDIPYJJPWJFSLZ-LBPRGKRZSA-N
XLogP2.82
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42984142
(5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
CID 41096793
3-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 24520306
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
(4R)-3'-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 25362814
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
4-[1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 46689047
5-(2,5-difluorophenyl)-3-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 24598024
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 78818659
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 41117291) is 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O.
What is the InChIKey of 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is HDIPYJJPWJFSLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-18(2)16(24)21(17(25)19-18)10-15(23)22-12(14-6-4-8-27-14)9-11(20-22)13-5-3-7-26-13/h3-8,12H,9-10H2,1-2H3,(H,19,25)/t12-/m0/s1.
What are the key properties of 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 402.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 41117291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).