2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide

C9H13N3OS — CID 82443129

IUPAC2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide
SMILESCC(C)c1cc(C(N)=S)c(=O)n(C)n1
InChIInChI=1S/C9H13N3OS/c1-5(2)7-4-6(8(10)14)9(13)12(3)11-7/h4-5H,1-3H3,(H2,10,14)
InChIKeyWITWUZDWDYUMNK-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.54
Rot. Bonds2

About 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide

2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide (PubChem CID 82443129) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide
PubChem CID82443129
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide
SMILESCC(C)c1cc(C(N)=S)c(=O)n(C)n1
InChIInChI=1S/C9H13N3OS/c1-5(2)7-4-6(8(10)14)9(13)12(3)11-7/h4-5H,1-3H3,(H2,10,14)
InChIKeyWITWUZDWDYUMNK-UHFFFAOYSA-N
XLogP0.54
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide?
The IUPAC name of 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide (CID 82443129) is 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide.
What is the SMILES notation for 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide?
The canonical SMILES for 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide is CC(C)c1cc(C(N)=S)c(=O)n(C)n1.
What is the InChIKey of 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide?
The InChIKey is WITWUZDWDYUMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-5(2)7-4-6(8(10)14)9(13)12(3)11-7/h4-5H,1-3H3,(H2,10,14).
What are the key properties of 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide?
2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide has a molecular weight of 211.29 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide is sourced from PubChem (CID 82443129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).