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

C7H4BrNS2 — CID 19824439

IUPAC4-bromo-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(Br)cccc2s1
InChIInChI=1S/C7H4BrNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
InChIKeyCNIJVNGILLYJHJ-UHFFFAOYSA-N
MW246.15 g/mol
LogP3.72
Rot. Bonds

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

4-bromo-3H-1,3-benzothiazole-2-thione (PubChem CID 19824439) has the molecular formula C7H4BrNS2 and a molecular weight of 246.15 g/mol. Its IUPAC name is 4-bromo-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-bromo-3H-1,3-benzothiazole-2-thione
PubChem CID19824439
Molecular FormulaC7H4BrNS2
Molecular Weight246.15 g/mol
Exact Mass244.90
IUPAC Name4-bromo-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(Br)cccc2s1
InChIInChI=1S/C7H4BrNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
InChIKeyCNIJVNGILLYJHJ-UHFFFAOYSA-N
XLogP3.72
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4-bromo-3H-1,3-benzothiazole-2-thione (CID 19824439) is 4-bromo-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-bromo-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-bromo-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2c(Br)cccc2s1.
What is the InChIKey of 4-bromo-3H-1,3-benzothiazole-2-thione?
The InChIKey is CNIJVNGILLYJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10).
What are the key properties of 4-bromo-3H-1,3-benzothiazole-2-thione?
4-bromo-3H-1,3-benzothiazole-2-thione has a molecular weight of 246.15 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 19824439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).