5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one

C16H29N3OS — CID 105344682

IUPAC5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one
SMILESCCN(C)c1cnn(CCCCCCCCCS)c(=O)c1
InChIInChI=1S/C16H29N3OS/c1-3-18(2)15-13-16(20)19(17-14-15)11-9-7-5-4-6-8-10-12-21/h13-14,21H,3-12H2,1-2H3
InChIKeyTZLYLLNQTNPBLU-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.36
Rot. Bonds11

About 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one

5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one (PubChem CID 105344682) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one
PubChem CID105344682
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one
SMILESCCN(C)c1cnn(CCCCCCCCCS)c(=O)c1
InChIInChI=1S/C16H29N3OS/c1-3-18(2)15-13-16(20)19(17-14-15)11-9-7-5-4-6-8-10-12-21/h13-14,21H,3-12H2,1-2H3
InChIKeyTZLYLLNQTNPBLU-UHFFFAOYSA-N
XLogP3.36
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one?
The IUPAC name of 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one (CID 105344682) is 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one.
What is the SMILES notation for 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one?
The canonical SMILES for 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one is CCN(C)c1cnn(CCCCCCCCCS)c(=O)c1.
What is the InChIKey of 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one?
The InChIKey is TZLYLLNQTNPBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-3-18(2)15-13-16(20)19(17-14-15)11-9-7-5-4-6-8-10-12-21/h13-14,21H,3-12H2,1-2H3.
What are the key properties of 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one?
5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one has a molecular weight of 311.50 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(methyl)amino]-2-(9-sulfanylnonyl)pyridazin-3-one is sourced from PubChem (CID 105344682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).