6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide

C14H13N3O2S — CID 115478465

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C14H13N3O2S/c15-14(16)9-1-4-13(17-8-9)20-10-2-3-11-12(7-10)19-6-5-18-11/h1-4,7-8H,5-6H2,(H3,15,16)
InChIKeyKCJJQFRTFSZSPW-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.29
Rot. Bonds3

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide (PubChem CID 115478465) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide
PubChem CID115478465
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C14H13N3O2S/c15-14(16)9-1-4-13(17-8-9)20-10-2-3-11-12(7-10)19-6-5-18-11/h1-4,7-8H,5-6H2,(H3,15,16)
InChIKeyKCJJQFRTFSZSPW-UHFFFAOYSA-N
XLogP2.29
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide (CID 115478465) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCO3)nc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide?
The InChIKey is KCJJQFRTFSZSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c15-14(16)9-1-4-13(17-8-9)20-10-2-3-11-12(7-10)19-6-5-18-11/h1-4,7-8H,5-6H2,(H3,15,16).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide has a molecular weight of 287.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide is sourced from PubChem (CID 115478465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).