S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate

C12H12FN3OS — CID 54595445

IUPACS-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C12H12FN3OS/c1-15(2)12(17)18-9-7-14-16(8-9)11-6-4-3-5-10(11)13/h3-8H,1-2H3
InChIKeyHBCJGVGDHFKURT-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.79
Rot. Bonds2

About S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate

S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate (PubChem CID 54595445) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate
PubChem CID54595445
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC NameS-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C12H12FN3OS/c1-15(2)12(17)18-9-7-14-16(8-9)11-6-4-3-5-10(11)13/h3-8H,1-2H3
InChIKeyHBCJGVGDHFKURT-UHFFFAOYSA-N
XLogP2.79
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
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-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate (CID 54595445) is S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1cnn(-c2ccccc2F)c1.
What is the InChIKey of S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate?
The InChIKey is HBCJGVGDHFKURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-15(2)12(17)18-9-7-14-16(8-9)11-6-4-3-5-10(11)13/h3-8H,1-2H3.
What are the key properties of S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate?
S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate has a molecular weight of 265.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-fluorophenyl)pyrazol-4-yl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 54595445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).