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

C15H15N3O2S — CID 115478457

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C)nc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15N3O2S/c1-9-2-4-11(14(16)17)15(18-9)21-10-3-5-12-13(8-10)20-7-6-19-12/h2-5,8H,6-7H2,1H3,(H3,16,17)
InChIKeyHQRKFVCQYUJZMA-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.60
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide (PubChem CID 115478457) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide
PubChem CID115478457
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C)nc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H15N3O2S/c1-9-2-4-11(14(16)17)15(18-9)21-10-3-5-12-13(8-10)20-7-6-19-12/h2-5,8H,6-7H2,1H3,(H3,16,17)
InChIKeyHQRKFVCQYUJZMA-UHFFFAOYSA-N
XLogP2.60
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.60
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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide
CID 107551904
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide
CID 107279997
2-(3-chlorophenyl)sulfanyl-6-methylpyridine-3-carboximidamide
CID 55101658
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide
CID 115490183
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide
CID 115478465
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
CID 115479801
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
CID 107555286
2-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79875370
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N,2,5-trimethylpyrimidin-4-amine
CID 115479576
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
CID 115478629
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide (CID 115478457) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(C)nc1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide?
The InChIKey is HQRKFVCQYUJZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-2-4-11(14(16)17)15(18-9)21-10-3-5-12-13(8-10)20-7-6-19-12/h2-5,8H,6-7H2,1H3,(H3,16,17).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide has a molecular weight of 301.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide is sourced from PubChem (CID 115478457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).