[6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide

C13H12N4S — CID 116971752

IUPAC[6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide
SMILESCCSc1ccc(-c2ccc(NC#N)nn2)cc1
InChIInChI=1S/C13H12N4S/c1-2-18-11-5-3-10(4-6-11)12-7-8-13(15-9-14)17-16-12/h3-8H,2H2,1H3,(H,15,17)
InChIKeyXNTOFAUHHCTFGP-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.15
Rot. Bonds4

About [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide

[6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide (PubChem CID 116971752) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide.

Molecular Properties

Compound Name[6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide
PubChem CID116971752
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name[6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide
SMILESCCSc1ccc(-c2ccc(NC#N)nn2)cc1
InChIInChI=1S/C13H12N4S/c1-2-18-11-5-3-10(4-6-11)12-7-8-13(15-9-14)17-16-12/h3-8H,2H2,1H3,(H,15,17)
InChIKeyXNTOFAUHHCTFGP-UHFFFAOYSA-N
XLogP3.15
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide?
The IUPAC name of [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide (CID 116971752) is [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide.
What is the SMILES notation for [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide?
The canonical SMILES for [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide is CCSc1ccc(-c2ccc(NC#N)nn2)cc1.
What is the InChIKey of [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide?
The InChIKey is XNTOFAUHHCTFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-2-18-11-5-3-10(4-6-11)12-7-8-13(15-9-14)17-16-12/h3-8H,2H2,1H3,(H,15,17).
What are the key properties of [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide?
[6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide has a molecular weight of 256.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethylsulfanylphenyl)pyridazin-3-yl]cyanamide is sourced from PubChem (CID 116971752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).