6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one

C12H13BrN2OS — CID 2981657

IUPAC6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
SMILESCCCSc1nc2ccc(Br)cc2c(=O)n1C
InChIInChI=1S/C12H13BrN2OS/c1-3-6-17-12-14-10-5-4-8(13)7-9(10)11(16)15(12)2/h4-5,7H,3,6H2,1-2H3
InChIKeyQDOHAGSQVKTEMJ-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.20
Rot. Bonds3

About 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one

6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one (PubChem CID 2981657) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
PubChem CID2981657
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
SMILESCCCSc1nc2ccc(Br)cc2c(=O)n1C
InChIInChI=1S/C12H13BrN2OS/c1-3-6-17-12-14-10-5-4-8(13)7-9(10)11(16)15(12)2/h4-5,7H,3,6H2,1-2H3
InChIKeyQDOHAGSQVKTEMJ-UHFFFAOYSA-N
XLogP3.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one?
The IUPAC name of 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one (CID 2981657) is 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one is CCCSc1nc2ccc(Br)cc2c(=O)n1C.
What is the InChIKey of 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one?
The InChIKey is QDOHAGSQVKTEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-3-6-17-12-14-10-5-4-8(13)7-9(10)11(16)15(12)2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one?
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one has a molecular weight of 313.22 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one is sourced from PubChem (CID 2981657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).