4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide

C11H10N4OS — CID 63882507

IUPAC4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Cn2ncccc2=O)ccn1
InChIInChI=1S/C11H10N4OS/c12-11(17)9-6-8(3-5-13-9)7-15-10(16)2-1-4-14-15/h1-6H,7H2,(H2,12,17)
InChIKeyBGRLYHKOZLNBCQ-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.32
Rot. Bonds3

About 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide

4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63882507) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID63882507
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Cn2ncccc2=O)ccn1
InChIInChI=1S/C11H10N4OS/c12-11(17)9-6-8(3-5-13-9)7-15-10(16)2-1-4-14-15/h1-6H,7H2,(H2,12,17)
InChIKeyBGRLYHKOZLNBCQ-UHFFFAOYSA-N
XLogP0.32
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide (CID 63882507) is 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide is NC(=S)c1cc(Cn2ncccc2=O)ccn1.
What is the InChIKey of 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is BGRLYHKOZLNBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c12-11(17)9-6-8(3-5-13-9)7-15-10(16)2-1-4-14-15/h1-6H,7H2,(H2,12,17).
What are the key properties of 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 246.30 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxopyridazin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63882507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).