1-ethyl-3-(4-fluorophenyl)sulfonylthiourea

C9H11FN2O2S2 — CID 955778

IUPAC1-ethyl-3-(4-fluorophenyl)sulfonylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C9H11FN2O2S2/c1-2-11-9(15)12-16(13,14)8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,15)
InChIKeyHEIXMYRJXZDATB-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.00
Rot. Bonds3

About 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea

1-ethyl-3-(4-fluorophenyl)sulfonylthiourea (PubChem CID 955778) has the molecular formula C9H11FN2O2S2 and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-fluorophenyl)sulfonylthiourea
PubChem CID955778
Molecular FormulaC9H11FN2O2S2
Molecular Weight262.33 g/mol
Exact Mass262.02
IUPAC Name1-ethyl-3-(4-fluorophenyl)sulfonylthiourea
SMILESCCNC(=S)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C9H11FN2O2S2/c1-2-11-9(15)12-16(13,14)8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,15)
InChIKeyHEIXMYRJXZDATB-UHFFFAOYSA-N
XLogP1.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea?
The IUPAC name of 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea (CID 955778) is 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea.
What is the SMILES notation for 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea?
The canonical SMILES for 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea is CCNC(=S)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea?
The InChIKey is HEIXMYRJXZDATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S2/c1-2-11-9(15)12-16(13,14)8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,15).
What are the key properties of 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea?
1-ethyl-3-(4-fluorophenyl)sulfonylthiourea has a molecular weight of 262.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-fluorophenyl)sulfonylthiourea is sourced from PubChem (CID 955778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).