3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

C13H16N2OS — CID 90345979

IUPAC3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCCCn1c(=S)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C13H16N2OS/c1-3-4-7-15-12(16)10-8-9(2)5-6-11(10)14-13(15)17/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyOSABITMLZKXVJD-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.17
Rot. Bonds3

About 3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 90345979) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID90345979
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCCCn1c(=S)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C13H16N2OS/c1-3-4-7-15-12(16)10-8-9(2)5-6-11(10)14-13(15)17/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyOSABITMLZKXVJD-UHFFFAOYSA-N
XLogP3.17
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.17
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-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 90345979) is 3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is CCCCn1c(=S)[nH]c2ccc(C)cc2c1=O.
What is the InChIKey of 3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is OSABITMLZKXVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-4-7-15-12(16)10-8-9(2)5-6-11(10)14-13(15)17/h5-6,8H,3-4,7H2,1-2H3,(H,14,17).
What are the key properties of 3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 248.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 90345979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).