3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide

C9H13N3OS — CID 82443435

IUPAC3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide
SMILESCC(C)(C)c1cc(C(N)=S)c(=O)[nH]n1
InChIInChI=1S/C9H13N3OS/c1-9(2,3)6-4-5(7(10)14)8(13)12-11-6/h4H,1-3H3,(H2,10,14)(H,12,13)
InChIKeyCAIWFVDVUDUQFC-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.70
Rot. Bonds1

About 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide

3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide (PubChem CID 82443435) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide.

Molecular Properties

Compound Name3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide
PubChem CID82443435
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide
SMILESCC(C)(C)c1cc(C(N)=S)c(=O)[nH]n1
InChIInChI=1S/C9H13N3OS/c1-9(2,3)6-4-5(7(10)14)8(13)12-11-6/h4H,1-3H3,(H2,10,14)(H,12,13)
InChIKeyCAIWFVDVUDUQFC-UHFFFAOYSA-N
XLogP0.70
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide?
The IUPAC name of 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide (CID 82443435) is 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide.
What is the SMILES notation for 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide?
The canonical SMILES for 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide is CC(C)(C)c1cc(C(N)=S)c(=O)[nH]n1.
What is the InChIKey of 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide?
The InChIKey is CAIWFVDVUDUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-9(2,3)6-4-5(7(10)14)8(13)12-11-6/h4H,1-3H3,(H2,10,14)(H,12,13).
What are the key properties of 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide?
3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide has a molecular weight of 211.29 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-oxo-1H-pyridazine-5-carbothioamide is sourced from PubChem (CID 82443435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).