1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea

C13H12FN3O2S2 — CID 730546

IUPAC1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
InChIKeyVUDOFEJVAFMLEC-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.28
Rot. Bonds3

About 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea

1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 730546) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID730546
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Name1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
InChIKeyVUDOFEJVAFMLEC-UHFFFAOYSA-N
XLogP2.28
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea 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 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea (CID 730546) is 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is VUDOFEJVAFMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20).
What are the key properties of 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea?
1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 325.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 730546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).