5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide

C12H10FN3OS — CID 63293158

IUPAC5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1Cn1ncccc1=O
InChIInChI=1S/C12H10FN3OS/c13-9-4-3-8(10(6-9)12(14)18)7-16-11(17)2-1-5-15-16/h1-6H,7H2,(H2,14,18)
InChIKeyMUCNXLZVUKZVEQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.06
Rot. Bonds3

About 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide

5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 63293158) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
PubChem CID63293158
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1Cn1ncccc1=O
InChIInChI=1S/C12H10FN3OS/c13-9-4-3-8(10(6-9)12(14)18)7-16-11(17)2-1-5-15-16/h1-6H,7H2,(H2,14,18)
InChIKeyMUCNXLZVUKZVEQ-UHFFFAOYSA-N
XLogP1.06
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide 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 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (CID 63293158) is 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is NC(=S)c1cc(F)ccc1Cn1ncccc1=O.
What is the InChIKey of 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is MUCNXLZVUKZVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS/c13-9-4-3-8(10(6-9)12(14)18)7-16-11(17)2-1-5-15-16/h1-6H,7H2,(H2,14,18).
What are the key properties of 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 263.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 63293158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).