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methyl N'-[2-(4-fluorophenyl)pent-4-enoyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]carbamimidothioate (HCID 178447406)|Huagongshe
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Compound
methyl N'-[2-(4-fluorophenyl)pent-4-enoyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]carbamimidothioate
HCID
178447406
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Basic information
Names & identifiers
Properties
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Compound notes
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Basic information
Standard SMILES
C=CCC(C(=O)N=C(Nc1ccc(-n2cnc(C)n2)c(OC)c1)SC)c1ccc(F)cc1
InChIKey
YENDFBFWALQTGG-UHFFFAOYSA-N
Molecular formula
C23H24FN5O2S
Average molar mass
453.5 g/mol
Monoisotopic mass
453.16347436
Names & identifiers
IUPAC
methyl N'-[2-(4-fluorophenyl)pent-4-enoyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]carbamimidothioate
Database identifiers
PubChem CID
66858850
Properties
Computed structural properties
XLogP
5.6
Topological polar surface area
107 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
9
Heavy atoms
32
Formal charge
0
Complexity
658
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Related reactions
3 records
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As reactant
As product
As reagent
As catalyst
As solvent
HRID
103030
As product
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID
1803232
As product
uspto-grants-2013_01
HRID
1803233
As reactant
uspto-grants-2013_01
Compound notes
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