5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide

C10H14FN3O2S2 — CID 106339147

IUPAC5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
SMILESCNS(=O)(=O)CCNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C10H14FN3O2S2/c1-13-18(15,16)5-4-14-9-3-2-7(11)6-8(9)10(12)17/h2-3,6,13-14H,4-5H2,1H3,(H2,12,17)
InChIKeyFZMXGLHDICIRQV-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.42
Rot. Bonds6

About 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide

5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide (PubChem CID 106339147) has the molecular formula C10H14FN3O2S2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
PubChem CID106339147
Molecular FormulaC10H14FN3O2S2
Molecular Weight291.37 g/mol
Exact Mass291.05
IUPAC Name5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
SMILESCNS(=O)(=O)CCNc1ccc(F)cc1C(N)=S
InChIInChI=1S/C10H14FN3O2S2/c1-13-18(15,16)5-4-14-9-3-2-7(11)6-8(9)10(12)17/h2-3,6,13-14H,4-5H2,1H3,(H2,12,17)
InChIKeyFZMXGLHDICIRQV-UHFFFAOYSA-N
XLogP0.42
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
CID 83205178
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
5-fluoro-2-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 63672707
2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
CID 114808511
5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 82015535
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
3-[2-(methylsulfamoyl)ethylamino]pyridine-2-carbothioamide
CID 106339198
2-(4-amino-2-fluoroanilino)-N-methylethanesulfonamide
CID 106334008
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide (CID 106339147) is 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide is CNS(=O)(=O)CCNc1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide?
The InChIKey is FZMXGLHDICIRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2S2/c1-13-18(15,16)5-4-14-9-3-2-7(11)6-8(9)10(12)17/h2-3,6,13-14H,4-5H2,1H3,(H2,12,17).
What are the key properties of 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide?
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide has a molecular weight of 291.37 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106339147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).