2-(4-bromo-1,3-benzothiazol-5-yl)guanidine

C8H7BrN4S — CID 23001213

IUPAC2-(4-bromo-1,3-benzothiazol-5-yl)guanidine
SMILESNC(N)=Nc1ccc2scnc2c1Br
InChIInChI=1S/C8H7BrN4S/c9-6-4(13-8(10)11)1-2-5-7(6)12-3-14-5/h1-3H,(H4,10,11,13)
InChIKeyJTNJXYPRYVWRLU-UHFFFAOYSA-N
MW271.14 g/mol
LogP1.96
Rot. Bonds1

About 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine

2-(4-bromo-1,3-benzothiazol-5-yl)guanidine (PubChem CID 23001213) has the molecular formula C8H7BrN4S and a molecular weight of 271.14 g/mol. Its IUPAC name is 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine.

Molecular Properties

Compound Name2-(4-bromo-1,3-benzothiazol-5-yl)guanidine
PubChem CID23001213
Molecular FormulaC8H7BrN4S
Molecular Weight271.14 g/mol
Exact Mass269.96
IUPAC Name2-(4-bromo-1,3-benzothiazol-5-yl)guanidine
SMILESNC(N)=Nc1ccc2scnc2c1Br
InChIInChI=1S/C8H7BrN4S/c9-6-4(13-8(10)11)1-2-5-7(6)12-3-14-5/h1-3H,(H4,10,11,13)
InChIKeyJTNJXYPRYVWRLU-UHFFFAOYSA-N
XLogP1.96
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine?
The IUPAC name of 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine (CID 23001213) is 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine.
What is the SMILES notation for 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine?
The canonical SMILES for 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine is NC(N)=Nc1ccc2scnc2c1Br.
What is the InChIKey of 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine?
The InChIKey is JTNJXYPRYVWRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4S/c9-6-4(13-8(10)11)1-2-5-7(6)12-3-14-5/h1-3H,(H4,10,11,13).
What are the key properties of 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine?
2-(4-bromo-1,3-benzothiazol-5-yl)guanidine has a molecular weight of 271.14 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-benzothiazol-5-yl)guanidine is sourced from PubChem (CID 23001213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).