3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C16H20N2O2S — CID 2622723

IUPAC3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCSc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C16H20N2O2S/c1-21-13-7-5-12(6-8-13)11-18-14(19)16(17-15(18)20)9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,20)
InChIKeyNIIUPOTWVXFJCI-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.16
Rot. Bonds3

About 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2622723) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID2622723
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCSc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIInChI=1S/C16H20N2O2S/c1-21-13-7-5-12(6-8-13)11-18-14(19)16(17-15(18)20)9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,20)
InChIKeyNIIUPOTWVXFJCI-UHFFFAOYSA-N
XLogP3.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2622723) is 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CSc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is NIIUPOTWVXFJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-21-13-7-5-12(6-8-13)11-18-14(19)16(17-15(18)20)9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,20).
What are the key properties of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 304.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2622723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).