4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide

C13H12FN3OS — CID 64765062

IUPAC4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESCc1ccc(=O)n(Cc2cc(F)ccc2C(N)=S)n1
InChIInChI=1S/C13H12FN3OS/c1-8-2-5-12(18)17(16-8)7-9-6-10(14)3-4-11(9)13(15)19/h2-6H,7H2,1H3,(H2,15,19)
InChIKeySKMWEQVJIMLQFV-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.37
Rot. Bonds3

About 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide

4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 64765062) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
PubChem CID64765062
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESCc1ccc(=O)n(Cc2cc(F)ccc2C(N)=S)n1
InChIInChI=1S/C13H12FN3OS/c1-8-2-5-12(18)17(16-8)7-9-6-10(14)3-4-11(9)13(15)19/h2-6H,7H2,1H3,(H2,15,19)
InChIKeySKMWEQVJIMLQFV-UHFFFAOYSA-N
XLogP1.37
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one
CID 63289759
2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one
CID 64768629
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763952
5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 105061811
4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763415
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64764879
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64765428
5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 63293158
2-[2-(2,5-difluorophenyl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 62922686
4-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]benzenecarbothioamide
CID 64765617
4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 64765430
4-fluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 80581093

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (CID 64765062) is 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is Cc1ccc(=O)n(Cc2cc(F)ccc2C(N)=S)n1.
What is the InChIKey of 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is SKMWEQVJIMLQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-8-2-5-12(18)17(16-8)7-9-6-10(14)3-4-11(9)13(15)19/h2-6H,7H2,1H3,(H2,15,19).
What are the key properties of 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 277.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 64765062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).