6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide

C15H15N3O2S — CID 115479801

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCCO3)nc1
InChIInChI=1S/C15H15N3O2S/c16-15(17)10-2-5-14(18-9-10)21-11-3-4-12-13(8-11)20-7-1-6-19-12/h2-5,8-9H,1,6-7H2,(H3,16,17)
InChIKeyAVQDNBRIDPFDQN-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.68
Rot. Bonds3

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide (PubChem CID 115479801) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
PubChem CID115479801
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCCO3)nc1
InChIInChI=1S/C15H15N3O2S/c16-15(17)10-2-5-14(18-9-10)21-11-3-4-12-13(8-11)20-7-1-6-19-12/h2-5,8-9H,1,6-7H2,(H3,16,17)
InChIKeyAVQDNBRIDPFDQN-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide
CID 115490183
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid
CID 115479664
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide
CID 107279997
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N'-hydroxypyrazine-2-carboximidamide
CID 137001413
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide
CID 107551904
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide
CID 115478457
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboximidamide
CID 113298644
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboximidamide
CID 104603204
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 115480572

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide (CID 115479801) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCCO3)nc1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide?
The InChIKey is AVQDNBRIDPFDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-15(17)10-2-5-14(18-9-10)21-11-3-4-12-13(8-11)20-7-1-6-19-12/h2-5,8-9H,1,6-7H2,(H3,16,17).
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide has a molecular weight of 301.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide is sourced from PubChem (CID 115479801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).