2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine

C11H13Cl2N5S — CID 65450947

IUPAC2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine
SMILESCC(C)(C)/N=C(\N)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C11H13Cl2N5S/c1-11(2,3)16-10(14)15-7-5(12)4-6(13)8-9(7)18-19-17-8/h4H,1-3H3,(H3,14,15,16)
InChIKeyVYSQRJGROGBESP-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.52
Rot. Bonds1

About 2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine

2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine (PubChem CID 65450947) has the molecular formula C11H13Cl2N5S and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine
PubChem CID65450947
Molecular FormulaC11H13Cl2N5S
Molecular Weight318.23 g/mol
Exact Mass317.03
IUPAC Name2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine
SMILESCC(C)(C)/N=C(\N)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C11H13Cl2N5S/c1-11(2,3)16-10(14)15-7-5(12)4-6(13)8-9(7)18-19-17-8/h4H,1-3H3,(H3,14,15,16)
InChIKeyVYSQRJGROGBESP-UHFFFAOYSA-N
XLogP3.52
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine (CID 65450947) is 2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine is CC(C)(C)/N=C(\N)Nc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine?
The InChIKey is VYSQRJGROGBESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5S/c1-11(2,3)16-10(14)15-7-5(12)4-6(13)8-9(7)18-19-17-8/h4H,1-3H3,(H3,14,15,16).
What are the key properties of 2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine?
2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine has a molecular weight of 318.23 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)guanidine is sourced from PubChem (CID 65450947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).