S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate

C13H10FNO2S — CID 5075526

IUPACS-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate
SMILESO=C(Nc1cccc(F)c1)Sc1ccc(O)cc1
InChIInChI=1S/C13H10FNO2S/c14-9-2-1-3-10(8-9)15-13(17)18-12-6-4-11(16)5-7-12/h1-8,16H,(H,15,17)
InChIKeyICBKUSGOBBCKIW-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.86
Rot. Bonds2

About S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate

S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate (PubChem CID 5075526) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate.

Molecular Properties

Compound NameS-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate
PubChem CID5075526
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC NameS-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate
SMILESO=C(Nc1cccc(F)c1)Sc1ccc(O)cc1
InChIInChI=1S/C13H10FNO2S/c14-9-2-1-3-10(8-9)15-13(17)18-12-6-4-11(16)5-7-12/h1-8,16H,(H,15,17)
InChIKeyICBKUSGOBBCKIW-UHFFFAOYSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate?
The IUPAC name of S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate (CID 5075526) is S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate.
What is the SMILES notation for S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate?
The canonical SMILES for S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate is O=C(Nc1cccc(F)c1)Sc1ccc(O)cc1.
What is the InChIKey of S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate?
The InChIKey is ICBKUSGOBBCKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-9-2-1-3-10(8-9)15-13(17)18-12-6-4-11(16)5-7-12/h1-8,16H,(H,15,17).
What are the key properties of S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate?
S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate has a molecular weight of 263.29 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-hydroxyphenyl) N-(3-fluorophenyl)carbamothioate is sourced from PubChem (CID 5075526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).