3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione

C17H19FN2O5S — CID 17411382

IUPAC3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione
SMILESCC(C)(C)C(=O)CN1C(=O)NC2(CCS(=O)(=O)c3ccc(F)cc32)C1=O
InChIInChI=1S/C17H19FN2O5S/c1-16(2,3)13(21)9-20-14(22)17(19-15(20)23)6-7-26(24,25)12-5-4-10(18)8-11(12)17/h4-5,8H,6-7,9H2,1-3H3,(H,19,23)
InChIKeyDBXNKQVERREGKL-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.37
Rot. Bonds2

About 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione

3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 17411382) has the molecular formula C17H19FN2O5S and a molecular weight of 382.41 g/mol. Its IUPAC name is 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione
PubChem CID17411382
Molecular FormulaC17H19FN2O5S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione
SMILESCC(C)(C)C(=O)CN1C(=O)NC2(CCS(=O)(=O)c3ccc(F)cc32)C1=O
InChIInChI=1S/C17H19FN2O5S/c1-16(2,3)13(21)9-20-14(22)17(19-15(20)23)6-7-26(24,25)12-5-4-10(18)8-11(12)17/h4-5,8H,6-7,9H2,1-3H3,(H,19,23)
InChIKeyDBXNKQVERREGKL-UHFFFAOYSA-N
XLogP1.37
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-2-[(4S)-6-fluoro-1,1,2',5'-tetraoxospiro[2,3-dihydrothiochromene-4,4'-imidazolidine]-1'-yl]acetamide
CID 97353813
N-[4-(diethylsulfamoyl)phenyl]-2-[(4R)-6-fluoro-1,1,2',5'-tetraoxospiro[2,3-dihydrothiochromene-4,4'-imidazolidine]-1'-yl]acetamide
CID 97353814
3'-(3,3-dimethyl-2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4810139
N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine
CID 66204552
2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 41144879
6-fluoro-N-methyl-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine
CID 66204740
(4R)-6-fluoro-3'-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]spiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione
CID 8893784
N-(2,4-difluorophenyl)-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 2429438
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 16559520
(5R)-3-(3,3-dimethyl-2-oxobutyl)-5-ethyl-5-methylimidazolidine-2,4-dione
CID 94154833
(4S)-3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771456
3'-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 17428646

Frequently Asked Questions

What is the IUPAC name of 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione (CID 17411382) is 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione is CC(C)(C)C(=O)CN1C(=O)NC2(CCS(=O)(=O)c3ccc(F)cc32)C1=O.
What is the InChIKey of 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is DBXNKQVERREGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5S/c1-16(2,3)13(21)9-20-14(22)17(19-15(20)23)6-7-26(24,25)12-5-4-10(18)8-11(12)17/h4-5,8H,6-7,9H2,1-3H3,(H,19,23).
What are the key properties of 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione?
3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 382.41 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 17411382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).