3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C15H13N3OS — CID 61059183

IUPAC3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cn1
InChIInChI=1S/C15H13N3OS/c1-10-6-7-11(8-16-10)9-18-14(19)12-4-2-3-5-13(12)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyZLDOKMKRYRRAKG-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.81
Rot. Bonds2

About 3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 61059183) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID61059183
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cn1
InChIInChI=1S/C15H13N3OS/c1-10-6-7-11(8-16-10)9-18-14(19)12-4-2-3-5-13(12)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyZLDOKMKRYRRAKG-UHFFFAOYSA-N
XLogP2.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.81
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-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 61059183) is 3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cn1.
What is the InChIKey of 3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZLDOKMKRYRRAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10-6-7-11(8-16-10)9-18-14(19)12-4-2-3-5-13(12)17-15(18)20/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of 3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 283.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 61059183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).