3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one

C17H20N2O2S — CID 118370737

IUPAC3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
SMILESCC(=O)N1C(=O)C2(CCCCC2)N(c2ccc(C)cc2)C1=S
InChIInChI=1S/C17H20N2O2S/c1-12-6-8-14(9-7-12)19-16(22)18(13(2)20)15(21)17(19)10-4-3-5-11-17/h6-9H,3-5,10-11H2,1-2H3
InChIKeyPWLDAGKLXGQFQY-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.18
Rot. Bonds1

About 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one

3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one (PubChem CID 118370737) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
PubChem CID118370737
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
SMILESCC(=O)N1C(=O)C2(CCCCC2)N(c2ccc(C)cc2)C1=S
InChIInChI=1S/C17H20N2O2S/c1-12-6-8-14(9-7-12)19-16(22)18(13(2)20)15(21)17(19)10-4-3-5-11-17/h6-9H,3-5,10-11H2,1-2H3
InChIKeyPWLDAGKLXGQFQY-UHFFFAOYSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
The IUPAC name of 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one (CID 118370737) is 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one is CC(=O)N1C(=O)C2(CCCCC2)N(c2ccc(C)cc2)C1=S.
What is the InChIKey of 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
The InChIKey is PWLDAGKLXGQFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-6-8-14(9-7-12)19-16(22)18(13(2)20)15(21)17(19)10-4-3-5-11-17/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one has a molecular weight of 316.43 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 118370737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).