S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate

C17H14BrN3O2S — CID 168552696

IUPACS-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cc(Br)ccc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H14BrN3O2S/c1-21(2)17(23)24-14-9-10(18)7-8-12(14)15-19-13-6-4-3-5-11(13)16(22)20-15/h3-9H,1-2H3,(H,19,20,22)
InChIKeyHVUFYIRMILSKIF-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.13
Rot. Bonds2

About S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate

S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 168552696) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate
PubChem CID168552696
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC NameS-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cc(Br)ccc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H14BrN3O2S/c1-21(2)17(23)24-14-9-10(18)7-8-12(14)15-19-13-6-4-3-5-11(13)16(22)20-15/h3-9H,1-2H3,(H,19,20,22)
InChIKeyHVUFYIRMILSKIF-UHFFFAOYSA-N
XLogP4.13
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-piperidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168553125
2-(3,5-dibromo-2-hydroxyphenyl)-3H-quinazolin-4-one
CID 135579414
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(2-bromo-5-fluorophenyl)-3H-quinazolin-4-one
CID 168550701
[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
CID 168551579
6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile
CID 168552414
2-naphthalen-1-yl-3H-quinazolin-4-one
CID 135437423
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
2-(3,5-dibromo-2-propoxyphenyl)-3H-quinazolin-4-one
CID 168552568
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 135582951
2-[3-bromo-2-hydroxy-5-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
CID 168552884

Frequently Asked Questions

What is the IUPAC name of S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate (CID 168552696) is S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1cc(Br)ccc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is HVUFYIRMILSKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-21(2)17(23)24-14-9-10(18)7-8-12(14)15-19-13-6-4-3-5-11(13)16(22)20-15/h3-9H,1-2H3,(H,19,20,22).
What are the key properties of S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate?
S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 404.29 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 168552696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).