2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one

C15H12N2OS — CID 135476414

IUPAC2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
SMILESCSc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
InChIKeyRINHPBSTNZTFJF-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.31
Rot. Bonds2

About 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one

2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one (PubChem CID 135476414) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
PubChem CID135476414
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
SMILESCSc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
InChIKeyRINHPBSTNZTFJF-UHFFFAOYSA-N
XLogP3.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one (CID 135476414) is 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one is CSc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one?
The InChIKey is RINHPBSTNZTFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18).
What are the key properties of 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one?
2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one has a molecular weight of 268.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135476414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).