3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

C14H12FN3O3S2 — CID 23102421

IUPAC3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C14H12FN3O3S2/c15-10-3-1-2-9(8-10)13(19)18-14(22)17-11-4-6-12(7-5-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22)
InChIKeyRCSKEOZFEKWCMW-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.60
Rot. Bonds3

About 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 23102421) has the molecular formula C14H12FN3O3S2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID23102421
Molecular FormulaC14H12FN3O3S2
Molecular Weight353.40 g/mol
Exact Mass353.03
IUPAC Name3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C14H12FN3O3S2/c15-10-3-1-2-9(8-10)13(19)18-14(22)17-11-4-6-12(7-5-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22)
InChIKeyRCSKEOZFEKWCMW-UHFFFAOYSA-N
XLogP1.60
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (CID 23102421) is 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is RCSKEOZFEKWCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3S2/c15-10-3-1-2-9(8-10)13(19)18-14(22)17-11-4-6-12(7-5-11)23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19,22).
What are the key properties of 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide has a molecular weight of 353.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 23102421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).