3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide

C9H13N3OS — CID 71756130

IUPAC3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide
SMILESCCc1n[nH]c(=O)c(C(N)=S)c1CC
InChIInChI=1S/C9H13N3OS/c1-3-5-6(4-2)11-12-9(13)7(5)8(10)14/h3-4H2,1-2H3,(H2,10,14)(H,12,13)
InChIKeyXGUZZAWFNLPRDG-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.53
Rot. Bonds3

About 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide

3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide (PubChem CID 71756130) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide.

Molecular Properties

Compound Name3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide
PubChem CID71756130
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide
SMILESCCc1n[nH]c(=O)c(C(N)=S)c1CC
InChIInChI=1S/C9H13N3OS/c1-3-5-6(4-2)11-12-9(13)7(5)8(10)14/h3-4H2,1-2H3,(H2,10,14)(H,12,13)
InChIKeyXGUZZAWFNLPRDG-UHFFFAOYSA-N
XLogP0.53
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-diethyl-6-oxo-1H-pyridazine-5-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

CID 71756237
CID 71756237
CID 28819602
CID 28819602
CID 59058838
CID 59058838
CID 25524429
CID 25524429
CID 82442546
CID 82442546
CID 82443047
CID 82443047
CID 82443435
CID 82443435

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide?
The IUPAC name of 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide (CID 71756130) is 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide.
What is the SMILES notation for 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide?
The canonical SMILES for 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide is CCc1n[nH]c(=O)c(C(N)=S)c1CC.
What is the InChIKey of 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide?
The InChIKey is XGUZZAWFNLPRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-3-5-6(4-2)11-12-9(13)7(5)8(10)14/h3-4H2,1-2H3,(H2,10,14)(H,12,13).
What are the key properties of 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide?
3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide has a molecular weight of 211.29 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-6-oxo-1H-pyridazine-5-carbothioamide is sourced from PubChem (CID 71756130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).