4-bromo-3-methyl-1,3-benzothiazole-2-thione

C8H6BrNS2 — CID 13075591

IUPAC4-bromo-3-methyl-1,3-benzothiazole-2-thione
SMILESCn1c(=S)sc2cccc(Br)c21
InChIInChI=1S/C8H6BrNS2/c1-10-7-5(9)3-2-4-6(7)12-8(10)11/h2-4H,1H3
InChIKeyYMYYHSKDSHNZEH-UHFFFAOYSA-N
MW260.18 g/mol
LogP3.73
Rot. Bonds

About 4-bromo-3-methyl-1,3-benzothiazole-2-thione

4-bromo-3-methyl-1,3-benzothiazole-2-thione (PubChem CID 13075591) has the molecular formula C8H6BrNS2 and a molecular weight of 260.18 g/mol. Its IUPAC name is 4-bromo-3-methyl-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-bromo-3-methyl-1,3-benzothiazole-2-thione
PubChem CID13075591
Molecular FormulaC8H6BrNS2
Molecular Weight260.18 g/mol
Exact Mass258.91
IUPAC Name4-bromo-3-methyl-1,3-benzothiazole-2-thione
SMILESCn1c(=S)sc2cccc(Br)c21
InChIInChI=1S/C8H6BrNS2/c1-10-7-5(9)3-2-4-6(7)12-8(10)11/h2-4H,1H3
InChIKeyYMYYHSKDSHNZEH-UHFFFAOYSA-N
XLogP3.73
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-methyl-1,3-benzothiazole-2-thione 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

(NZ)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-chlorothiophene-2-sulfonamide
CID 16938352
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-chlorobenzamide
CID 42387958
(NZ)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938154
(NZ)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937518
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525114
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7154009
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126959
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912526
(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 42388131
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 42388106
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylquinoline-6-carboxamide
CID 41260676
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide
CID 41235531

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1,3-benzothiazole-2-thione?
The IUPAC name of 4-bromo-3-methyl-1,3-benzothiazole-2-thione (CID 13075591) is 4-bromo-3-methyl-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-bromo-3-methyl-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-bromo-3-methyl-1,3-benzothiazole-2-thione is Cn1c(=S)sc2cccc(Br)c21.
What is the InChIKey of 4-bromo-3-methyl-1,3-benzothiazole-2-thione?
The InChIKey is YMYYHSKDSHNZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS2/c1-10-7-5(9)3-2-4-6(7)12-8(10)11/h2-4H,1H3.
What are the key properties of 4-bromo-3-methyl-1,3-benzothiazole-2-thione?
4-bromo-3-methyl-1,3-benzothiazole-2-thione has a molecular weight of 260.18 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1,3-benzothiazole-2-thione is sourced from PubChem (CID 13075591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).