6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C24H20BrN3OS — CID 126308570

IUPAC6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H20BrN3OS/c1-16(2)23-27-22-13-10-18(25)14-21(22)24(29)28(23)26-15-17-8-11-20(12-9-17)30-19-6-4-3-5-7-19/h3-16H,1-2H3
InChIKeyDVPVZSOIUDAYOA-UHFFFAOYSA-N
MW478.42 g/mol
LogP6.32
Rot. Bonds5

About 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126308570) has the molecular formula C24H20BrN3OS and a molecular weight of 478.42 g/mol. Its IUPAC name is 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126308570
Molecular FormulaC24H20BrN3OS
Molecular Weight478.42 g/mol
Exact Mass477.05
IUPAC Name6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H20BrN3OS/c1-16(2)23-27-22-13-10-18(25)14-21(22)24(29)28(23)26-15-17-8-11-20(12-9-17)30-19-6-4-3-5-7-19/h3-16H,1-2H3
InChIKeyDVPVZSOIUDAYOA-UHFFFAOYSA-N
XLogP6.32
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126291690
6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126288246
6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126323393
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
6-bromo-3-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126284645
6-bromo-3-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126284634
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287742
6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125819
6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307113
2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126291328
6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126299661
(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126306363

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126308570) is 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is DVPVZSOIUDAYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3OS/c1-16(2)23-27-22-13-10-18(25)14-21(22)24(29)28(23)26-15-17-8-11-20(12-9-17)30-19-6-4-3-5-7-19/h3-16H,1-2H3.
What are the key properties of 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 478.42 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126308570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).