3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

C18H24N2O2S — CID 2584061

IUPAC3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESCSc1ccc(CN2C(=O)NC3(CCCCCCC3)C2=O)cc1
InChIInChI=1S/C18H24N2O2S/c1-23-15-9-7-14(8-10-15)13-20-16(21)18(19-17(20)22)11-5-3-2-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H,19,22)
InChIKeyYFFXCUQFEDYZEH-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.94
Rot. Bonds3

About 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (PubChem CID 2584061) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
PubChem CID2584061
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESCSc1ccc(CN2C(=O)NC3(CCCCCCC3)C2=O)cc1
InChIInChI=1S/C18H24N2O2S/c1-23-15-9-7-14(8-10-15)13-20-16(21)18(19-17(20)22)11-5-3-2-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H,19,22)
InChIKeyYFFXCUQFEDYZEH-UHFFFAOYSA-N
XLogP3.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.94
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[4.7]dodecane-2,4-dione?
The IUPAC name of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (CID 2584061) is 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.
What is the SMILES notation for 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The canonical SMILES for 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is CSc1ccc(CN2C(=O)NC3(CCCCCCC3)C2=O)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The InChIKey is YFFXCUQFEDYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-23-15-9-7-14(8-10-15)13-20-16(21)18(19-17(20)22)11-5-3-2-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H,19,22).
What are the key properties of 3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
3-[(4-methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione has a molecular weight of 332.47 g/mol, XLogP of 3.94, 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[4.7]dodecane-2,4-dione is sourced from PubChem (CID 2584061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).