5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide

C10H13FN2O4S3 — CID 82016244

IUPAC5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C10H13FN2O4S3/c1-19(14,15)4-5-20(16,17)13-9-3-2-7(11)6-8(9)10(12)18/h2-3,6,13H,4-5H2,1H3,(H2,12,18)
InChIKeyXHWGFUGZLPMONL-UHFFFAOYSA-N
MW340.42 g/mol
LogP0.25
Rot. Bonds6

About 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide

5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide (PubChem CID 82016244) has the molecular formula C10H13FN2O4S3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
PubChem CID82016244
Molecular FormulaC10H13FN2O4S3
Molecular Weight340.42 g/mol
Exact Mass340.00
IUPAC Name5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C10H13FN2O4S3/c1-19(14,15)4-5-20(16,17)13-9-3-2-7(11)6-8(9)10(12)18/h2-3,6,13H,4-5H2,1H3,(H2,12,18)
InChIKeyXHWGFUGZLPMONL-UHFFFAOYSA-N
XLogP0.25
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide 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

5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 82015535
N-(2-amino-4-fluorophenyl)-2-methylsulfonylethanesulfonamide
CID 63245465
2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
CID 114808511
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147
5-fluoro-2-[(4-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82683778
3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 107808692
N-(2-fluoro-4-hydroxyphenyl)-2-methylsulfonylethanesulfonamide
CID 64787480
propan-2-yl N-[(2-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
CID 114463692
2-[(3-bromophenyl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016859
2-[(1-ethylimidazol-4-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016863
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzenecarbothioamide
CID 82016998
2-(2-ethoxyethylsulfonylamino)-5-fluorobenzenecarboximidamide
CID 82685131

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide (CID 82016244) is 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide is CS(=O)(=O)CCS(=O)(=O)Nc1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide?
The InChIKey is XHWGFUGZLPMONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4S3/c1-19(14,15)4-5-20(16,17)13-9-3-2-7(11)6-8(9)10(12)18/h2-3,6,13H,4-5H2,1H3,(H2,12,18).
What are the key properties of 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide?
5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide has a molecular weight of 340.42 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 82016244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).