6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide

C8H11N3OS — CID 82443047

IUPAC6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide
SMILESCC(C)c1cc(C(N)=S)c(=O)[nH]n1
InChIInChI=1S/C8H11N3OS/c1-4(2)6-3-5(7(9)13)8(12)11-10-6/h3-4H,1-2H3,(H2,9,13)(H,11,12)
InChIKeyNQSRCAVKUFBQML-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.53
Rot. Bonds2

About 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide

6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide (PubChem CID 82443047) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide.

Molecular Properties

Compound Name6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide
PubChem CID82443047
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide
SMILESCC(C)c1cc(C(N)=S)c(=O)[nH]n1
InChIInChI=1S/C8H11N3OS/c1-4(2)6-3-5(7(9)13)8(12)11-10-6/h3-4H,1-2H3,(H2,9,13)(H,11,12)
InChIKeyNQSRCAVKUFBQML-UHFFFAOYSA-N
XLogP0.53
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.53
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 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide?
The IUPAC name of 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide (CID 82443047) is 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide.
What is the SMILES notation for 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide?
The canonical SMILES for 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide is CC(C)c1cc(C(N)=S)c(=O)[nH]n1.
What is the InChIKey of 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide?
The InChIKey is NQSRCAVKUFBQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-4(2)6-3-5(7(9)13)8(12)11-10-6/h3-4H,1-2H3,(H2,9,13)(H,11,12).
What are the key properties of 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide?
6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide has a molecular weight of 197.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3-propan-2-yl-1H-pyridazine-5-carbothioamide is sourced from PubChem (CID 82443047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).