3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C18H22N2O3S — CID 42986805

IUPAC3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCCc1ccc(CC)c(C(=O)CN2C(=O)NC3(CCSC3)C2=O)c1
InChIInChI=1S/C18H22N2O3S/c1-3-12-5-6-13(4-2)14(9-12)15(21)10-20-16(22)18(19-17(20)23)7-8-24-11-18/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,23)
InChIKeyNYOWBJWQPPWTHR-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.42
Rot. Bonds5

About 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 42986805) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID42986805
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCCc1ccc(CC)c(C(=O)CN2C(=O)NC3(CCSC3)C2=O)c1
InChIInChI=1S/C18H22N2O3S/c1-3-12-5-6-13(4-2)14(9-12)15(21)10-20-16(22)18(19-17(20)23)7-8-24-11-18/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,23)
InChIKeyNYOWBJWQPPWTHR-UHFFFAOYSA-N
XLogP2.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.42
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

3-[2-(2,5-diethylphenyl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277195
3-[2-(2,5-diethylphenyl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 42982609
3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42986807
(5S)-3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7171078
5-(4-chlorophenyl)-3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 42982560
(5R)-3-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31995338
3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979901
N-benzyl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 4878898
N-benzyl-2-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]acetamide
CID 2460368
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979435
methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
CID 30512391
methyl 5-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
CID 30512388

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 42986805) is 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is CCc1ccc(CC)c(C(=O)CN2C(=O)NC3(CCSC3)C2=O)c1.
What is the InChIKey of 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is NYOWBJWQPPWTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-12-5-6-13(4-2)14(9-12)15(21)10-20-16(22)18(19-17(20)23)7-8-24-11-18/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,23).
What are the key properties of 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 346.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 42986805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).