2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide

C10H15N3OS — CID 82442929

IUPAC2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide
SMILESCCCCn1nc(C)cc(C(N)=S)c1=O
InChIInChI=1S/C10H15N3OS/c1-3-4-5-13-10(14)8(9(11)15)6-7(2)12-13/h6H,3-5H2,1-2H3,(H2,11,15)
InChIKeyFZRWOMUVLSOTEA-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.99
Rot. Bonds4

About 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide

2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide (PubChem CID 82442929) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide.

Molecular Properties

Compound Name2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide
PubChem CID82442929
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide
SMILESCCCCn1nc(C)cc(C(N)=S)c1=O
InChIInChI=1S/C10H15N3OS/c1-3-4-5-13-10(14)8(9(11)15)6-7(2)12-13/h6H,3-5H2,1-2H3,(H2,11,15)
InChIKeyFZRWOMUVLSOTEA-UHFFFAOYSA-N
XLogP0.99
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butyl-6-methyl-3-oxopyridazine-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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide?
The IUPAC name of 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide (CID 82442929) is 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide.
What is the SMILES notation for 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide?
The canonical SMILES for 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide is CCCCn1nc(C)cc(C(N)=S)c1=O.
What is the InChIKey of 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide?
The InChIKey is FZRWOMUVLSOTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-3-4-5-13-10(14)8(9(11)15)6-7(2)12-13/h6H,3-5H2,1-2H3,(H2,11,15).
What are the key properties of 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide?
2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide has a molecular weight of 225.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methyl-3-oxopyridazine-4-carbothioamide is sourced from PubChem (CID 82442929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).