N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide

C12H9FN4OS — CID 104670517

IUPACN-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)c1ccnnc1
InChIInChI=1S/C12H9FN4OS/c13-8-1-2-10(9(5-8)11(14)19)17-12(18)7-3-4-15-16-6-7/h1-6H,(H2,14,19)(H,17,18)
InChIKeyXJXKBTNFMYRIDC-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.50
Rot. Bonds3

About N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide

N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide (PubChem CID 104670517) has the molecular formula C12H9FN4OS and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide
PubChem CID104670517
Molecular FormulaC12H9FN4OS
Molecular Weight276.30 g/mol
Exact Mass276.05
IUPAC NameN-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)c1ccnnc1
InChIInChI=1S/C12H9FN4OS/c13-8-1-2-10(9(5-8)11(14)19)17-12(18)7-3-4-15-16-6-7/h1-6H,(H2,14,19)(H,17,18)
InChIKeyXJXKBTNFMYRIDC-UHFFFAOYSA-N
XLogP1.50
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-carbamothioyl-4-fluorophenyl)-3,4-dichlorobenzamide
CID 82683921
N-(2-carbamothioyl-5-chlorophenyl)pyridazine-4-carboxamide
CID 104670500
N-(2-carbamothioyl-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 82683463
N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide
CID 82016550
N-(2-carbamothioyl-4-fluorophenyl)-2-chlorobenzamide
CID 82016442
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339
N-(2-carbamothioyl-4-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 82683459
N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
CID 104785905
(pyridazine-4-carbonylamino)thiourea
CID 104672951
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416
N-(2-carbamothioyl-4-fluorophenyl)-5-methylfuran-2-carboxamide
CID 82016661
5-bromo-N-(2-carbamothioyl-4-fluorophenyl)thiophene-2-carboxamide
CID 82015439

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide?
The IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide (CID 104670517) is N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide is NC(=S)c1cc(F)ccc1NC(=O)c1ccnnc1.
What is the InChIKey of N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide?
The InChIKey is XJXKBTNFMYRIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4OS/c13-8-1-2-10(9(5-8)11(14)19)17-12(18)7-3-4-15-16-6-7/h1-6H,(H2,14,19)(H,17,18).
What are the key properties of N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide?
N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide is sourced from PubChem (CID 104670517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).