3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one

C13H11F3N2OS — CID 154585201

IUPAC3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one
SMILESC=C(C)Cn1c(=S)[nH]c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C13H11F3N2OS/c1-7(2)6-18-11(19)9-4-3-8(13(14,15)16)5-10(9)17-12(18)20/h3-5H,1,6H2,2H3,(H,17,20)
InChIKeyAIXMOCHUMCXLFJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.65
Rot. Bonds2

About 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one

3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one (PubChem CID 154585201) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one
PubChem CID154585201
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one
SMILESC=C(C)Cn1c(=S)[nH]c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C13H11F3N2OS/c1-7(2)6-18-11(19)9-4-3-8(13(14,15)16)5-10(9)17-12(18)20/h3-5H,1,6H2,2H3,(H,17,20)
InChIKeyAIXMOCHUMCXLFJ-UHFFFAOYSA-N
XLogP3.65
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one?
The IUPAC name of 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one (CID 154585201) is 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one is C=C(C)Cn1c(=S)[nH]c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one?
The InChIKey is AIXMOCHUMCXLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-7(2)6-18-11(19)9-4-3-8(13(14,15)16)5-10(9)17-12(18)20/h3-5H,1,6H2,2H3,(H,17,20).
What are the key properties of 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one?
3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one has a molecular weight of 300.31 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)-2-sulfanylidene-7-(trifluoromethyl)-1H-quinazolin-4-one is sourced from PubChem (CID 154585201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).