3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline

C11H11BrN2OS2 — CID 82833919

IUPAC3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
SMILESCc1nc(CS(=O)c2ccc(N)cc2Br)cs1
InChIInChI=1S/C11H11BrN2OS2/c1-7-14-9(5-16-7)6-17(15)11-3-2-8(13)4-10(11)12/h2-5H,6,13H2,1H3
InChIKeyNFKZCHWORNWSHG-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.10
Rot. Bonds3

About 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline

3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline (PubChem CID 82833919) has the molecular formula C11H11BrN2OS2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
PubChem CID82833919
Molecular FormulaC11H11BrN2OS2
Molecular Weight331.26 g/mol
Exact Mass329.95
IUPAC Name3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
SMILESCc1nc(CS(=O)c2ccc(N)cc2Br)cs1
InChIInChI=1S/C11H11BrN2OS2/c1-7-14-9(5-16-7)6-17(15)11-3-2-8(13)4-10(11)12/h2-5H,6,13H2,1H3
InChIKeyNFKZCHWORNWSHG-UHFFFAOYSA-N
XLogP3.10
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline 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

5-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81181147
5-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81175576
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81182064
3-bromo-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 82895533
3-bromo-4-(thiophen-2-ylmethylsulfinyl)aniline
CID 82841394
4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid
CID 113298529
4-bromo-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]aniline
CID 103009149
3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
CID 82834101
4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline
CID 104814024
3-bromo-4-pentan-3-ylsulfinylaniline
CID 82834736
3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
CID 82841129
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]aniline
CID 81190784

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline (CID 82833919) is 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline is Cc1nc(CS(=O)c2ccc(N)cc2Br)cs1.
What is the InChIKey of 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline?
The InChIKey is NFKZCHWORNWSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS2/c1-7-14-9(5-16-7)6-17(15)11-3-2-8(13)4-10(11)12/h2-5H,6,13H2,1H3.
What are the key properties of 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline?
3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline has a molecular weight of 331.26 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline is sourced from PubChem (CID 82833919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).