2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine

C15H14N6OS — CID 168591455

IUPAC2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(OCc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N6OS/c16-15(17)19-18-8-10-1-4-12(5-2-10)22-9-11-3-6-13-14(7-11)21-23-20-13/h1-8H,9H2,(H4,16,17,19)
InChIKeyGXTGTHQJQSSDFM-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.88
Rot. Bonds5

About 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine

2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine (PubChem CID 168591455) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine
PubChem CID168591455
Molecular FormulaC15H14N6OS
Molecular Weight326.39 g/mol
Exact Mass326.09
IUPAC Name2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine
SMILESNC(N)=NN=Cc1ccc(OCc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H14N6OS/c16-15(17)19-18-8-10-1-4-12(5-2-10)22-9-11-3-6-13-14(7-11)21-23-20-13/h1-8H,9H2,(H4,16,17,19)
InChIKeyGXTGTHQJQSSDFM-UHFFFAOYSA-N
XLogP1.88
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine (CID 168591455) is 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine is NC(N)=NN=Cc1ccc(OCc2ccc3nsnc3c2)cc1.
What is the InChIKey of 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine?
The InChIKey is GXTGTHQJQSSDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c16-15(17)19-18-8-10-1-4-12(5-2-10)22-9-11-3-6-13-14(7-11)21-23-20-13/h1-8H,9H2,(H4,16,17,19).
What are the key properties of 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine?
2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine has a molecular weight of 326.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168591455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).