1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine

C12H16N4S — CID 116970824

IUPAC1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine
SMILESCC(N)CCNc1ccc(-c2cccs2)nn1
InChIInChI=1S/C12H16N4S/c1-9(13)6-7-14-12-5-4-10(15-16-12)11-3-2-8-17-11/h2-5,8-9H,6-7,13H2,1H3,(H,14,16)
InChIKeyFIUAPGVAFHGYKQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.35
Rot. Bonds5

About 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine

1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine (PubChem CID 116970824) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine
PubChem CID116970824
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine
SMILESCC(N)CCNc1ccc(-c2cccs2)nn1
InChIInChI=1S/C12H16N4S/c1-9(13)6-7-14-12-5-4-10(15-16-12)11-3-2-8-17-11/h2-5,8-9H,6-7,13H2,1H3,(H,14,16)
InChIKeyFIUAPGVAFHGYKQ-UHFFFAOYSA-N
XLogP2.35
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine?
The IUPAC name of 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine (CID 116970824) is 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine?
The canonical SMILES for 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine is CC(N)CCNc1ccc(-c2cccs2)nn1.
What is the InChIKey of 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine?
The InChIKey is FIUAPGVAFHGYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9(13)6-7-14-12-5-4-10(15-16-12)11-3-2-8-17-11/h2-5,8-9H,6-7,13H2,1H3,(H,14,16).
What are the key properties of 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine?
1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine has a molecular weight of 248.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-thiophen-2-ylpyridazin-3-yl)butane-1,3-diamine is sourced from PubChem (CID 116970824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).