1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine

C7H7ClN6S — CID 116510535

IUPAC1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine
SMILESNN/C(N)=N/c1c(Cl)ccc2nsnc12
InChIInChI=1S/C7H7ClN6S/c8-3-1-2-4-6(14-15-13-4)5(3)11-7(9)12-10/h1-2H,10H2,(H3,9,11,12)
InChIKeyBIADZQFLLWBZNT-UHFFFAOYSA-N
MW242.69 g/mol
LogP0.75
Rot. Bonds1

About 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine

1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine (PubChem CID 116510535) has the molecular formula C7H7ClN6S and a molecular weight of 242.69 g/mol. Its IUPAC name is 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine
PubChem CID116510535
Molecular FormulaC7H7ClN6S
Molecular Weight242.69 g/mol
Exact Mass242.01
IUPAC Name1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine
SMILESNN/C(N)=N/c1c(Cl)ccc2nsnc12
InChIInChI=1S/C7H7ClN6S/c8-3-1-2-4-6(14-15-13-4)5(3)11-7(9)12-10/h1-2H,10H2,(H3,9,11,12)
InChIKeyBIADZQFLLWBZNT-UHFFFAOYSA-N
XLogP0.75
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine?
The IUPAC name of 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine (CID 116510535) is 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine.
What is the SMILES notation for 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine?
The canonical SMILES for 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine is NN/C(N)=N/c1c(Cl)ccc2nsnc12.
What is the InChIKey of 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine?
The InChIKey is BIADZQFLLWBZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN6S/c8-3-1-2-4-6(14-15-13-4)5(3)11-7(9)12-10/h1-2H,10H2,(H3,9,11,12).
What are the key properties of 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine?
1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine has a molecular weight of 242.69 g/mol, XLogP of 0.75, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine is sourced from PubChem (CID 116510535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).