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

C13H12FN3O2S — CID 105061811

IUPAC5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(=O)n(Cc2ccc(F)cc2C(N)=S)n1
InChIInChI=1S/C13H12FN3O2S/c1-19-11-4-5-12(18)17(16-11)7-8-2-3-9(14)6-10(8)13(15)20/h2-6H,7H2,1H3,(H2,15,20)
InChIKeyAFDDDRPWVQLBRA-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.07
Rot. Bonds4

About 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide

5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 105061811) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
PubChem CID105061811
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(=O)n(Cc2ccc(F)cc2C(N)=S)n1
InChIInChI=1S/C13H12FN3O2S/c1-19-11-4-5-12(18)17(16-11)7-8-2-3-9(14)6-10(8)13(15)20/h2-6H,7H2,1H3,(H2,15,20)
InChIKeyAFDDDRPWVQLBRA-UHFFFAOYSA-N
XLogP1.07
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 63293158
4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 64765062
2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 82692392
2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one
CID 107113943
4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid
CID 105062208
5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
CID 80580878
5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 63293157
2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one
CID 64768629
2-[2-amino-2-(4-fluorophenyl)ethyl]-6-methoxypyridazin-3-one
CID 107523229
5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 63293154
2-[2-(3-fluorophenyl)-2-oxoethyl]-6-methoxypyridazin-3-one
CID 105061918
2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one
CID 63289759

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide (CID 105061811) is 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is COc1ccc(=O)n(Cc2ccc(F)cc2C(N)=S)n1.
What is the InChIKey of 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is AFDDDRPWVQLBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c1-19-11-4-5-12(18)17(16-11)7-8-2-3-9(14)6-10(8)13(15)20/h2-6H,7H2,1H3,(H2,15,20).
What are the key properties of 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide?
5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 293.32 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 105061811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).