(4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate

C20H17FN2S — CID 138974903

IUPAC(4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate
SMILESFc1ccc(S/C(=N\Cc2ccccc2)Nc2ccccc2)cc1
InChIInChI=1S/C20H17FN2S/c21-17-11-13-19(14-12-17)24-20(23-18-9-5-2-6-10-18)22-15-16-7-3-1-4-8-16/h1-14H,15H2,(H,22,23)
InChIKeyOQGGBJNJTIBXHY-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.59
Rot. Bonds4

About (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate

(4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate (PubChem CID 138974903) has the molecular formula C20H17FN2S and a molecular weight of 336.44 g/mol. Its IUPAC name is (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name(4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate
PubChem CID138974903
Molecular FormulaC20H17FN2S
Molecular Weight336.44 g/mol
Exact Mass336.11
IUPAC Name(4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate
SMILESFc1ccc(S/C(=N\Cc2ccccc2)Nc2ccccc2)cc1
InChIInChI=1S/C20H17FN2S/c21-17-11-13-19(14-12-17)24-20(23-18-9-5-2-6-10-18)22-15-16-7-3-1-4-8-16/h1-14H,15H2,(H,22,23)
InChIKeyOQGGBJNJTIBXHY-UHFFFAOYSA-N
XLogP5.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate?
The IUPAC name of (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate (CID 138974903) is (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate.
What is the SMILES notation for (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate?
The canonical SMILES for (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate is Fc1ccc(S/C(=N\Cc2ccccc2)Nc2ccccc2)cc1.
What is the InChIKey of (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate?
The InChIKey is OQGGBJNJTIBXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2S/c21-17-11-13-19(14-12-17)24-20(23-18-9-5-2-6-10-18)22-15-16-7-3-1-4-8-16/h1-14H,15H2,(H,22,23).
What are the key properties of (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate?
(4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate has a molecular weight of 336.44 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N'-benzyl-N-phenylcarbamimidothioate is sourced from PubChem (CID 138974903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).