4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol

C15H12BrN3OS — CID 70864156

IUPAC4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol
SMILESCOc1cc(Br)cc2cnc(Nc3ccc(S)cc3)nc12
InChIInChI=1S/C15H12BrN3OS/c1-20-13-7-10(16)6-9-8-17-15(19-14(9)13)18-11-2-4-12(21)5-3-11/h2-8,21H,1H3,(H,17,18,19)
InChIKeyZHNXQBBHFOWZBJ-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.43
Rot. Bonds3

About 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol

4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol (PubChem CID 70864156) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol.

Molecular Properties

Compound Name4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol
PubChem CID70864156
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC Name4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol
SMILESCOc1cc(Br)cc2cnc(Nc3ccc(S)cc3)nc12
InChIInChI=1S/C15H12BrN3OS/c1-20-13-7-10(16)6-9-8-17-15(19-14(9)13)18-11-2-4-12(21)5-3-11/h2-8,21H,1H3,(H,17,18,19)
InChIKeyZHNXQBBHFOWZBJ-UHFFFAOYSA-N
XLogP4.43
TPSA47.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol 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

6-bromo-8-methoxy-N-phenylquinazolin-2-amine;methane;8-methoxy-N,6-diphenylquinazolin-2-amine;phenylboronic acid
CID 158295374
6-bromo-8-cyclohexyloxy-N-phenylquinazolin-2-amine
CID 58499046
(6-bromo-8-methoxyquinazolin-2-yl)methanol
CID 156873044
6-bromo-8-methoxy-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine
CID 59325361
4-(2-anilino-8-methoxyquinazolin-6-yl)-2-methylbut-3-yn-2-ol
CID 141216293
3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]phenol
CID 143913385
2-bromo-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenol
CID 54042004
5-bromo-N-(4-bromo-3,5-dimethoxyphenyl)pyrimidin-2-amine
CID 133435049
N-(4-methoxy-3-methylphenyl)-4,6-dimethyl-1,3,5-triazin-2-amine
CID 163936403
5-bromo-N-(4-bromo-3-chlorophenyl)-4-methoxypyrimidin-2-amine
CID 107616386
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
6-bromo-8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088932

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol?
The IUPAC name of 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol (CID 70864156) is 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol.
What is the SMILES notation for 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol?
The canonical SMILES for 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol is COc1cc(Br)cc2cnc(Nc3ccc(S)cc3)nc12.
What is the InChIKey of 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol?
The InChIKey is ZHNXQBBHFOWZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c1-20-13-7-10(16)6-9-8-17-15(19-14(9)13)18-11-2-4-12(21)5-3-11/h2-8,21H,1H3,(H,17,18,19).
What are the key properties of 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol?
4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol has a molecular weight of 362.25 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenethiol is sourced from PubChem (CID 70864156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).