3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one

C12H14N2O2S — CID 936082

IUPAC3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)COn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H14N2O2S/c1-8(2)7-16-14-11(15)9-5-3-4-6-10(9)13-12(14)17/h3-6,8H,7H2,1-2H3,(H,13,17)
InChIKeyWNJSTWPYMCICCR-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.14
Rot. Bonds3

About 3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one

3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 936082) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID936082
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)COn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H14N2O2S/c1-8(2)7-16-14-11(15)9-5-3-4-6-10(9)13-12(14)17/h3-6,8H,7H2,1-2H3,(H,13,17)
InChIKeyWNJSTWPYMCICCR-UHFFFAOYSA-N
XLogP2.14
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one (CID 936082) is 3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one is CC(C)COn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is WNJSTWPYMCICCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(2)7-16-14-11(15)9-5-3-4-6-10(9)13-12(14)17/h3-6,8H,7H2,1-2H3,(H,13,17).
What are the key properties of 3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 250.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 936082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).