5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide

C14H13N3O2S — CID 115490183

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C14H13N3O2S/c15-14(16)11-3-1-10(8-17-11)20-9-2-4-12-13(7-9)19-6-5-18-12/h1-4,7-8H,5-6H2,(H3,15,16)
InChIKeyPZISBUWZHTYUGB-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.29
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide (PubChem CID 115490183) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide
PubChem CID115490183
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C14H13N3O2S/c15-14(16)11-3-1-10(8-17-11)20-9-2-4-12-13(7-9)19-6-5-18-12/h1-4,7-8H,5-6H2,(H3,15,16)
InChIKeyPZISBUWZHTYUGB-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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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide
CID 115478465
5-naphthalen-2-ylsulfanylpyridine-2-carboximidamide
CID 115490136
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide
CID 107551904
5-(3,5-dichlorophenyl)sulfanylpyridine-2-carboximidamide
CID 112736289
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide
CID 107279997
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
CID 115479801
5-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-2-carboximidamide
CID 113321389
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide
CID 115478457
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide
CID 137001413
5-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-2-carboximidamide
CID 115490181
5-tert-butylsulfanylpyridine-2-carboximidamide
CID 71756587
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide (CID 115490183) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide is [H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide?
The InChIKey is PZISBUWZHTYUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c15-14(16)11-3-1-10(8-17-11)20-9-2-4-12-13(7-9)19-6-5-18-12/h1-4,7-8H,5-6H2,(H3,15,16).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-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 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide is sourced from PubChem (CID 115490183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).