3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C15H18N2O3S — CID 42979131

IUPAC3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1ccc(OCCN2C(=O)NC3(CCSC3)C2=O)cc1
InChIInChI=1S/C15H18N2O3S/c1-11-2-4-12(5-3-11)20-8-7-17-13(18)15(16-14(17)19)6-9-21-10-15/h2-5H,6-10H2,1H3,(H,16,19)
InChIKeyNIAJAAHRNUFICX-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.80
Rot. Bonds4

About 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 42979131) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID42979131
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1ccc(OCCN2C(=O)NC3(CCSC3)C2=O)cc1
InChIInChI=1S/C15H18N2O3S/c1-11-2-4-12(5-3-11)20-8-7-17-13(18)15(16-14(17)19)6-9-21-10-15/h2-5H,6-10H2,1H3,(H,16,19)
InChIKeyNIAJAAHRNUFICX-UHFFFAOYSA-N
XLogP1.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.80
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

(5S)-3-(2-phenoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30668854
4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile
CID 2548392
methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate
CID 51964989
(5R)-3-(2-methoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35422277
5,5-diethyl-3-[2-(4-methylphenoxy)ethyl]imidazolidine-2,4-dione
CID 7181009
3-[2-(4-propoxyphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610137
(4R)-3'-[2-(4-methylphenoxy)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7987669
3-[2-(4-bromophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622476
3-[2-(4-aminophenoxy)ethyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 94755507
3-[2-(4-bromophenoxy)ethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2421484
3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 42988993
5-(furan-2-yl)-5-methyl-3-[2-(4-methylphenoxy)ethyl]imidazolidine-2,4-dione
CID 46640128

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 42979131) is 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is Cc1ccc(OCCN2C(=O)NC3(CCSC3)C2=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is NIAJAAHRNUFICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-11-2-4-12(5-3-11)20-8-7-17-13(18)15(16-14(17)19)6-9-21-10-15/h2-5H,6-10H2,1H3,(H,16,19).
What are the key properties of 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 306.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 42979131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).