3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide

C12H10FN3O2S — CID 24695316

IUPAC3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(Cn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C12H10FN3O2S/c13-9-2-1-7(12(14)19)5-8(9)6-16-11(18)4-3-10(17)15-16/h1-5H,6H2,(H2,14,19)(H,15,17)
InChIKeyYQZOEGLNGQBAEB-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.36
Rot. Bonds3

About 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide

3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 24695316) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide
PubChem CID24695316
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Name3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(Cn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C12H10FN3O2S/c13-9-2-1-7(12(14)19)5-8(9)6-16-11(18)4-3-10(17)15-16/h1-5H,6H2,(H2,14,19)(H,15,17)
InChIKeyYQZOEGLNGQBAEB-UHFFFAOYSA-N
XLogP0.36
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
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 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide (CID 24695316) is 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)c(Cn2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is YQZOEGLNGQBAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c13-9-2-1-7(12(14)19)5-8(9)6-16-11(18)4-3-10(17)15-16/h1-5H,6H2,(H2,14,19)(H,15,17).
What are the key properties of 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide?
3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 279.30 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 24695316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).