S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate

C18H16FN3O2S — CID 54307860

IUPACS-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate
SMILESCC1CC(=O)NN=C1c1ccc(NC(=O)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FN3O2S/c1-11-10-16(23)21-22-17(11)12-2-6-14(7-3-12)20-18(24)25-15-8-4-13(19)5-9-15/h2-9,11H,10H2,1H3,(H,20,24)(H,21,23)
InChIKeySIUKGORQDHTYIW-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.01
Rot. Bonds3

About S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate

S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate (PubChem CID 54307860) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate
PubChem CID54307860
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameS-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate
SMILESCC1CC(=O)NN=C1c1ccc(NC(=O)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FN3O2S/c1-11-10-16(23)21-22-17(11)12-2-6-14(7-3-12)20-18(24)25-15-8-4-13(19)5-9-15/h2-9,11H,10H2,1H3,(H,20,24)(H,21,23)
InChIKeySIUKGORQDHTYIW-UHFFFAOYSA-N
XLogP4.01
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate?
The IUPAC name of S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate (CID 54307860) is S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate.
What is the SMILES notation for S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate?
The canonical SMILES for S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate is CC1CC(=O)NN=C1c1ccc(NC(=O)Sc2ccc(F)cc2)cc1.
What is the InChIKey of S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate?
The InChIKey is SIUKGORQDHTYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-11-10-16(23)21-22-17(11)12-2-6-14(7-3-12)20-18(24)25-15-8-4-13(19)5-9-15/h2-9,11H,10H2,1H3,(H,20,24)(H,21,23).
What are the key properties of S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate?
S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate has a molecular weight of 357.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioate is sourced from PubChem (CID 54307860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).