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

C12H14N2OS — CID 135512370

IUPAC2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one
SMILESCC(C)CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H14N2OS/c1-8(2)7-16-12-13-10-6-4-3-5-9(10)11(15)14-12/h3-6,8H,7H2,1-2H3,(H,13,14,15)
InChIKeyCFBSDGJEFPIIGB-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.67
Rot. Bonds3

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

2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one (PubChem CID 135512370) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one
PubChem CID135512370
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one
SMILESCC(C)CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H14N2OS/c1-8(2)7-16-12-13-10-6-4-3-5-9(10)11(15)14-12/h3-6,8H,7H2,1-2H3,(H,13,14,15)
InChIKeyCFBSDGJEFPIIGB-UHFFFAOYSA-N
XLogP2.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one (CID 135512370) is 2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one is CC(C)CSc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one?
The InChIKey is CFBSDGJEFPIIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8(2)7-16-12-13-10-6-4-3-5-9(10)11(15)14-12/h3-6,8H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one?
2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one has a molecular weight of 234.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135512370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).