[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol

C11H10BrNOS2 — CID 116965884

IUPAC[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol
SMILESCOc1ccc(-c2csc(CS)n2)cc1Br
InChIInChI=1S/C11H10BrNOS2/c1-14-10-3-2-7(4-8(10)12)9-6-16-11(5-15)13-9/h2-4,6,15H,5H2,1H3
InChIKeySKUBZOPZGQLWFZ-UHFFFAOYSA-N
MW316.25 g/mol
LogP4.01
Rot. Bonds3

About [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol

[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol (PubChem CID 116965884) has the molecular formula C11H10BrNOS2 and a molecular weight of 316.25 g/mol. Its IUPAC name is [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol.

Molecular Properties

Compound Name[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol
PubChem CID116965884
Molecular FormulaC11H10BrNOS2
Molecular Weight316.25 g/mol
Exact Mass314.94
IUPAC Name[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol
SMILESCOc1ccc(-c2csc(CS)n2)cc1Br
InChIInChI=1S/C11H10BrNOS2/c1-14-10-3-2-7(4-8(10)12)9-6-16-11(5-15)13-9/h2-4,6,15H,5H2,1H3
InChIKeySKUBZOPZGQLWFZ-UHFFFAOYSA-N
XLogP4.01
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol 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

1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 116966426
3-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-1-ol
CID 116965577
4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 746809
2-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
CID 116965970
4-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 8962099
[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900340
[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965875
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 1391807
2-bromo-4-(4-methoxy-3-methylphenyl)-1,3-thiazole
CID 82094050
2-(azetidin-3-yl)-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole
CID 116965317
[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965938
[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965891

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol?
The IUPAC name of [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol (CID 116965884) is [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol.
What is the SMILES notation for [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol?
The canonical SMILES for [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol is COc1ccc(-c2csc(CS)n2)cc1Br.
What is the InChIKey of [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol?
The InChIKey is SKUBZOPZGQLWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNOS2/c1-14-10-3-2-7(4-8(10)12)9-6-16-11(5-15)13-9/h2-4,6,15H,5H2,1H3.
What are the key properties of [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol?
[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol has a molecular weight of 316.25 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]methanethiol is sourced from PubChem (CID 116965884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).