N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine

C13H20N4S — CID 91547584

IUPACN-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine
SMILESC=CCSc1ccc(NN2CCCCCC2)nn1
InChIInChI=1S/C13H20N4S/c1-2-11-18-13-8-7-12(14-15-13)16-17-9-5-3-4-6-10-17/h2,7-8H,1,3-6,9-11H2,(H,14,16)
InChIKeyQMCLTOSELAYZBX-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.96
Rot. Bonds5

About N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine

N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine (PubChem CID 91547584) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine.

Molecular Properties

Compound NameN-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine
PubChem CID91547584
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC NameN-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine
SMILESC=CCSc1ccc(NN2CCCCCC2)nn1
InChIInChI=1S/C13H20N4S/c1-2-11-18-13-8-7-12(14-15-13)16-17-9-5-3-4-6-10-17/h2,7-8H,1,3-6,9-11H2,(H,14,16)
InChIKeyQMCLTOSELAYZBX-UHFFFAOYSA-N
XLogP2.96
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine?
The IUPAC name of N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine (CID 91547584) is N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine.
What is the SMILES notation for N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine?
The canonical SMILES for N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine is C=CCSc1ccc(NN2CCCCCC2)nn1.
What is the InChIKey of N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine?
The InChIKey is QMCLTOSELAYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-2-11-18-13-8-7-12(14-15-13)16-17-9-5-3-4-6-10-17/h2,7-8H,1,3-6,9-11H2,(H,14,16).
What are the key properties of N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine?
N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine has a molecular weight of 264.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-prop-2-enylsulfanylpyridazin-3-yl)azepan-1-amine is sourced from PubChem (CID 91547584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).