2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide

C15H17N3OS — CID 82447022

IUPAC2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide
SMILESCCCCn1nc(-c2ccccc2)cc(C(N)=S)c1=O
InChIInChI=1S/C15H17N3OS/c1-2-3-9-18-15(19)12(14(16)20)10-13(17-18)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H2,16,20)
InChIKeyULJPWKPDCFILTR-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.34
Rot. Bonds5

About 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide

2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide (PubChem CID 82447022) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide
PubChem CID82447022
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide
SMILESCCCCn1nc(-c2ccccc2)cc(C(N)=S)c1=O
InChIInChI=1S/C15H17N3OS/c1-2-3-9-18-15(19)12(14(16)20)10-13(17-18)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H2,16,20)
InChIKeyULJPWKPDCFILTR-UHFFFAOYSA-N
XLogP2.34
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-6-(4-methylphenyl)-3-oxopyridazine-4-carbothioamide
CID 82444750
3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide
CID 82446995
2-ethyl-6-(4-ethylphenyl)-3-oxopyridazine-4-carbothioamide
CID 82444777
2-butyl-4-(2-hydroxypropan-2-yl)-6-(4-methylphenyl)pyridazin-3-one
CID 82447051
ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate
CID 100785403
4-(2-hydroxypropan-2-yl)-6-phenyl-2-propylpyridazin-3-one
CID 82446598
2-(carboxymethyl)-3-oxo-6-phenylpyridazine-4-carboxylic acid
CID 10061871
1-butyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 19620000
1-butyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]urea
CID 71317796
3-oxo-6-phenyl-2-propylpyridazine-4-carbonitrile
CID 82446579
4-(aminomethyl)-2-ethyl-6-phenylpyridazin-3-one
CID 82444722
2-methyl-3-oxo-6-(2-propoxyphenyl)pyridazine-4-carbothioamide
CID 82444153

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide?
The IUPAC name of 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide (CID 82447022) is 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide.
What is the SMILES notation for 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide?
The canonical SMILES for 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide is CCCCn1nc(-c2ccccc2)cc(C(N)=S)c1=O.
What is the InChIKey of 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide?
The InChIKey is ULJPWKPDCFILTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-2-3-9-18-15(19)12(14(16)20)10-13(17-18)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H2,16,20).
What are the key properties of 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide?
2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide has a molecular weight of 287.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide is sourced from PubChem (CID 82447022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).