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

C12H10FN3O2S — CID 24693722

IUPAC4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2[nH]c(=O)ccc2=O)c(F)c1
InChIInChI=1S/C12H10FN3O2S/c13-9-5-7(12(14)19)1-2-8(9)6-16-11(18)4-3-10(17)15-16/h1-5H,6H2,(H2,14,19)(H,15,17)
InChIKeyRNJGYOMFUCETED-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.36
Rot. Bonds3

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

4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide (PubChem CID 24693722) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide
PubChem CID24693722
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Name4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2[nH]c(=O)ccc2=O)c(F)c1
InChIInChI=1S/C12H10FN3O2S/c13-9-5-7(12(14)19)1-2-8(9)6-16-11(18)4-3-10(17)15-16/h1-5H,6H2,(H2,14,19)(H,15,17)
InChIKeyRNJGYOMFUCETED-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide (CID 24693722) is 4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Cn2[nH]c(=O)ccc2=O)c(F)c1.
What is the InChIKey of 4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is RNJGYOMFUCETED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c13-9-5-7(12(14)19)1-2-8(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 4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide?
4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-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 4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 24693722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).