3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C17H22N2O2S — CID 2578523

IUPAC3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESCSc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIInChI=1S/C17H22N2O2S/c1-22-14-8-6-13(7-9-14)12-19-15(20)17(18-16(19)21)10-4-2-3-5-11-17/h6-9H,2-5,10-12H2,1H3,(H,18,21)
InChIKeyPVFULVZBNYHORU-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.55
Rot. Bonds3

About 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 2578523) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID2578523
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESCSc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIInChI=1S/C17H22N2O2S/c1-22-14-8-6-13(7-9-14)12-19-15(20)17(18-16(19)21)10-4-2-3-5-11-17/h6-9H,2-5,10-12H2,1H3,(H,18,21)
InChIKeyPVFULVZBNYHORU-UHFFFAOYSA-N
XLogP3.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.55
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[4.6]undecane-2,4-dione?
The IUPAC name of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 2578523) is 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is CSc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is PVFULVZBNYHORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-22-14-8-6-13(7-9-14)12-19-15(20)17(18-16(19)21)10-4-2-3-5-11-17/h6-9H,2-5,10-12H2,1H3,(H,18,21).
What are the key properties of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 318.44 g/mol, XLogP of 3.55, 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[4.6]undecane-2,4-dione is sourced from PubChem (CID 2578523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).