S-(2,4-difluorophenyl) N-phenylcarbamothioate

C13H9F2NOS — CID 2726806

IUPACS-(2,4-difluorophenyl) N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)Sc1ccc(F)cc1F
InChIInChI=1S/C13H9F2NOS/c14-9-6-7-12(11(15)8-9)18-13(17)16-10-4-2-1-3-5-10/h1-8H,(H,16,17)
InChIKeyYDHDQRRINYFCCP-UHFFFAOYSA-N
MW265.28 g/mol
LogP4.29
Rot. Bonds2

About S-(2,4-difluorophenyl) N-phenylcarbamothioate

S-(2,4-difluorophenyl) N-phenylcarbamothioate (PubChem CID 2726806) has the molecular formula C13H9F2NOS and a molecular weight of 265.28 g/mol. Its IUPAC name is S-(2,4-difluorophenyl) N-phenylcarbamothioate.

Molecular Properties

Compound NameS-(2,4-difluorophenyl) N-phenylcarbamothioate
PubChem CID2726806
Molecular FormulaC13H9F2NOS
Molecular Weight265.28 g/mol
Exact Mass265.04
IUPAC NameS-(2,4-difluorophenyl) N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)Sc1ccc(F)cc1F
InChIInChI=1S/C13H9F2NOS/c14-9-6-7-12(11(15)8-9)18-13(17)16-10-4-2-1-3-5-10/h1-8H,(H,16,17)
InChIKeyYDHDQRRINYFCCP-UHFFFAOYSA-N
XLogP4.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,4-difluorophenyl) N-phenylcarbamothioate?
The IUPAC name of S-(2,4-difluorophenyl) N-phenylcarbamothioate (CID 2726806) is S-(2,4-difluorophenyl) N-phenylcarbamothioate.
What is the SMILES notation for S-(2,4-difluorophenyl) N-phenylcarbamothioate?
The canonical SMILES for S-(2,4-difluorophenyl) N-phenylcarbamothioate is O=C(Nc1ccccc1)Sc1ccc(F)cc1F.
What is the InChIKey of S-(2,4-difluorophenyl) N-phenylcarbamothioate?
The InChIKey is YDHDQRRINYFCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NOS/c14-9-6-7-12(11(15)8-9)18-13(17)16-10-4-2-1-3-5-10/h1-8H,(H,16,17).
What are the key properties of S-(2,4-difluorophenyl) N-phenylcarbamothioate?
S-(2,4-difluorophenyl) N-phenylcarbamothioate has a molecular weight of 265.28 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4-difluorophenyl) N-phenylcarbamothioate is sourced from PubChem (CID 2726806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).