1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea

C15H16FN3O2S2 — CID 17263598

IUPAC1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FN3O2S2/c16-13-5-1-11(2-6-13)9-18-15(22)19-10-12-3-7-14(8-4-12)23(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,22)
InChIKeyBASSSGJNDQKIQE-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.64
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea

1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 17263598) has the molecular formula C15H16FN3O2S2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID17263598
Molecular FormulaC15H16FN3O2S2
Molecular Weight353.44 g/mol
Exact Mass353.07
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FN3O2S2/c16-13-5-1-11(2-6-13)9-18-15(22)19-10-12-3-7-14(8-4-12)23(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,22)
InChIKeyBASSSGJNDQKIQE-UHFFFAOYSA-N
XLogP1.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

4-fluoro-N-(4-sulfamoylbenzyl)benzenesulfonamide
CID 788811
N-(cyclohexylcarbamothioyl)-4-methylbenzenesulfonamide
CID 2140705
N-(5-benzyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-4-methylbenzenesulfonamide
CID 666197
4-{2-[(2-Fluorobenzyl)amino]ethyl}benzenesulfonamide
CID 1817956
4-[({[(4-Chlorobenzyl)amino]carbonothioyl}amino)methyl]benzenesulfonamide
CID 2208056
N-benzyl-4-(4-fluorobenzenesulfonyl)piperazine-1-carbothioamide
CID 2442071
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide
CID 2443926
4-[2-(Benzylamino)ethyl]benzenesulfonamide
CID 4718084
4-{2-[(4-Fluorobenzyl)amino]ethyl}benzenesulfonamide
CID 4718105
2,3,4,5,6-Pentafluoro-N-(4-sulfamoyl-benzyl)-benzenesulfonamide
CID 10573928
2,3,5,6-Tetrafluoro-N-(4-sulfamoyl-benzyl)-benzenesulfonamide
CID 11292444

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 17263598) is 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea is NS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is BASSSGJNDQKIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S2/c16-13-5-1-11(2-6-13)9-18-15(22)19-10-12-3-7-14(8-4-12)23(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 353.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 17263598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).