3-(4-butylphenoxy)pyridazine-4-carbothioamide

C15H17N3OS — CID 115492623

IUPAC3-(4-butylphenoxy)pyridazine-4-carbothioamide
SMILESCCCCc1ccc(Oc2nnccc2C(N)=S)cc1
InChIInChI=1S/C15H17N3OS/c1-2-3-4-11-5-7-12(8-6-11)19-15-13(14(16)20)9-10-17-18-15/h5-10H,2-4H2,1H3,(H2,16,20)
InChIKeyZVGHREOEIQDHGV-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.25
Rot. Bonds6

About 3-(4-butylphenoxy)pyridazine-4-carbothioamide

3-(4-butylphenoxy)pyridazine-4-carbothioamide (PubChem CID 115492623) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-(4-butylphenoxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-butylphenoxy)pyridazine-4-carbothioamide
PubChem CID115492623
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-(4-butylphenoxy)pyridazine-4-carbothioamide
SMILESCCCCc1ccc(Oc2nnccc2C(N)=S)cc1
InChIInChI=1S/C15H17N3OS/c1-2-3-4-11-5-7-12(8-6-11)19-15-13(14(16)20)9-10-17-18-15/h5-10H,2-4H2,1H3,(H2,16,20)
InChIKeyZVGHREOEIQDHGV-UHFFFAOYSA-N
XLogP3.25
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
[3-(4-propylphenoxy)pyridazin-4-yl]methanamine
CID 80507890
2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
CID 114882979
3-(2-propoxyethoxy)pyridazine-4-carbothioamide
CID 80512552
3-(3-methoxypropoxy)pyridazine-4-carbothioamide
CID 80512547
3-(3-propan-2-ylphenoxy)pyridazine-4-carbothioamide
CID 80512845
3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide
CID 80512745
3-(4-butylphenoxy)pyrazine-2-carboxylic acid
CID 115493465
3-bromo-2-(4-butylphenoxy)pyridine
CID 115493013
3-(4-butylphenoxy)-6-chloro-4,5-dimethylpyridazine
CID 115492558
3-amino-2-(4-butylphenoxy)pyridine-4-carbonitrile
CID 82813718
3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide
CID 80512567

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenoxy)pyridazine-4-carbothioamide?
The IUPAC name of 3-(4-butylphenoxy)pyridazine-4-carbothioamide (CID 115492623) is 3-(4-butylphenoxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(4-butylphenoxy)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(4-butylphenoxy)pyridazine-4-carbothioamide is CCCCc1ccc(Oc2nnccc2C(N)=S)cc1.
What is the InChIKey of 3-(4-butylphenoxy)pyridazine-4-carbothioamide?
The InChIKey is ZVGHREOEIQDHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-2-3-4-11-5-7-12(8-6-11)19-15-13(14(16)20)9-10-17-18-15/h5-10H,2-4H2,1H3,(H2,16,20).
What are the key properties of 3-(4-butylphenoxy)pyridazine-4-carbothioamide?
3-(4-butylphenoxy)pyridazine-4-carbothioamide has a molecular weight of 287.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenoxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 115492623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).