2-butan-2-ylsulfanyl-3H-quinazolin-4-one

C12H14N2OS — CID 135435934

IUPAC2-butan-2-ylsulfanyl-3H-quinazolin-4-one
SMILESCCC(C)Sc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H14N2OS/c1-3-8(2)16-12-13-10-7-5-4-6-9(10)11(15)14-12/h4-8H,3H2,1-2H3,(H,13,14,15)
InChIKeyQFLUMHHMRPVEDR-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.81
Rot. Bonds3

About 2-butan-2-ylsulfanyl-3H-quinazolin-4-one

2-butan-2-ylsulfanyl-3H-quinazolin-4-one (PubChem CID 135435934) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-3H-quinazolin-4-one
PubChem CID135435934
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-butan-2-ylsulfanyl-3H-quinazolin-4-one
SMILESCCC(C)Sc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H14N2OS/c1-3-8(2)16-12-13-10-7-5-4-6-9(10)11(15)14-12/h4-8H,3H2,1-2H3,(H,13,14,15)
InChIKeyQFLUMHHMRPVEDR-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-butan-2-ylsulfanyl-3H-quinazolin-4-one (CID 135435934) is 2-butan-2-ylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-3H-quinazolin-4-one is CCC(C)Sc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-3H-quinazolin-4-one?
The InChIKey is QFLUMHHMRPVEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-3-8(2)16-12-13-10-7-5-4-6-9(10)11(15)14-12/h4-8H,3H2,1-2H3,(H,13,14,15).
What are the key properties of 2-butan-2-ylsulfanyl-3H-quinazolin-4-one?
2-butan-2-ylsulfanyl-3H-quinazolin-4-one has a molecular weight of 234.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135435934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).