3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C16H14N2OS — CID 2271911

IUPAC3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H14N2OS/c1-11-6-8-12(9-7-11)10-18-15(19)13-4-2-3-5-14(13)17-16(18)20/h2-9H,10H2,1H3,(H,17,20)
InChIKeyPAOXDBRSTNPEPR-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.42
Rot. Bonds2

About 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2271911) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2271911
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H14N2OS/c1-11-6-8-12(9-7-11)10-18-15(19)13-4-2-3-5-14(13)17-16(18)20/h2-9H,10H2,1H3,(H,17,20)
InChIKeyPAOXDBRSTNPEPR-UHFFFAOYSA-N
XLogP3.42
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 2271911) is 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is PAOXDBRSTNPEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11-6-8-12(9-7-11)10-18-15(19)13-4-2-3-5-14(13)17-16(18)20/h2-9H,10H2,1H3,(H,17,20).
What are the key properties of 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 282.37 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2271911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).