3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one

C15H15N3OS — CID 88849858

IUPAC3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C3(CCCC3)NC2=S)cc1C
InChIInChI=1S/C15H15N3OS/c1-10-9-11(5-6-12(10)16-2)18-13(19)15(17-14(18)20)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1H3,(H,17,20)
InChIKeyJBPHRHVMSJSKHT-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.08
Rot. Bonds1

About 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one

3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one (PubChem CID 88849858) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one
PubChem CID88849858
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C3(CCCC3)NC2=S)cc1C
InChIInChI=1S/C15H15N3OS/c1-10-9-11(5-6-12(10)16-2)18-13(19)15(17-14(18)20)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1H3,(H,17,20)
InChIKeyJBPHRHVMSJSKHT-UHFFFAOYSA-N
XLogP3.08
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one?
The IUPAC name of 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one (CID 88849858) is 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one?
The canonical SMILES for 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one is [C-]#[N+]c1ccc(N2C(=O)C3(CCCC3)NC2=S)cc1C.
What is the InChIKey of 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one?
The InChIKey is JBPHRHVMSJSKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-9-11(5-6-12(10)16-2)18-13(19)15(17-14(18)20)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1H3,(H,17,20).
What are the key properties of 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one?
3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one has a molecular weight of 285.37 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyano-3-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 88849858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).