6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one

C12H10Br2N2OS — CID 121001925

IUPAC6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2c(Br)cc(Br)cc2c(=O)n1C
InChIInChI=1S/C12H10Br2N2OS/c1-3-4-18-12-15-10-8(11(17)16(12)2)5-7(13)6-9(10)14/h3,5-6H,1,4H2,2H3
InChIKeyVKNTYRDGIWWJKR-UHFFFAOYSA-N
MW390.10 g/mol
LogP3.74
Rot. Bonds3

About 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one

6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one (PubChem CID 121001925) has the molecular formula C12H10Br2N2OS and a molecular weight of 390.10 g/mol. Its IUPAC name is 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
PubChem CID121001925
Molecular FormulaC12H10Br2N2OS
Molecular Weight390.10 g/mol
Exact Mass387.89
IUPAC Name6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2c(Br)cc(Br)cc2c(=O)n1C
InChIInChI=1S/C12H10Br2N2OS/c1-3-4-18-12-15-10-8(11(17)16(12)2)5-7(13)6-9(10)14/h3,5-6H,1,4H2,2H3
InChIKeyVKNTYRDGIWWJKR-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one (CID 121001925) is 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one is C=CCSc1nc2c(Br)cc(Br)cc2c(=O)n1C.
What is the InChIKey of 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one?
The InChIKey is VKNTYRDGIWWJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2OS/c1-3-4-18-12-15-10-8(11(17)16(12)2)5-7(13)6-9(10)14/h3,5-6H,1,4H2,2H3.
What are the key properties of 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one?
6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one has a molecular weight of 390.10 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-methyl-2-prop-2-enylsulfanylquinazolin-4-one is sourced from PubChem (CID 121001925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).