N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide

C14H12N4S — CID 20706472

IUPACN'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide
SMILESN/C(=N\Cc1ccccc1)c1ccc2nsnc2c1
InChIInChI=1S/C14H12N4S/c15-14(16-9-10-4-2-1-3-5-10)11-6-7-12-13(8-11)18-19-17-12/h1-8H,9H2,(H2,15,16)
InChIKeyFOMVBFMNSNBZQH-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.60
Rot. Bonds3

About N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide

N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide (PubChem CID 20706472) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide
PubChem CID20706472
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC NameN'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide
SMILESN/C(=N\Cc1ccccc1)c1ccc2nsnc2c1
InChIInChI=1S/C14H12N4S/c15-14(16-9-10-4-2-1-3-5-10)11-6-7-12-13(8-11)18-19-17-12/h1-8H,9H2,(H2,15,16)
InChIKeyFOMVBFMNSNBZQH-UHFFFAOYSA-N
XLogP2.60
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
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 N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide?
The IUPAC name of N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide (CID 20706472) is N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide.
What is the SMILES notation for N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide?
The canonical SMILES for N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide is N/C(=N\Cc1ccccc1)c1ccc2nsnc2c1.
What is the InChIKey of N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide?
The InChIKey is FOMVBFMNSNBZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-14(16-9-10-4-2-1-3-5-10)11-6-7-12-13(8-11)18-19-17-12/h1-8H,9H2,(H2,15,16).
What are the key properties of N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide?
N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide has a molecular weight of 268.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide is sourced from PubChem (CID 20706472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).