2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide

C12H12FN3O2S3 — CID 63824301

IUPAC2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCCc2cscn2)ccc1F
InChIInChI=1S/C12H12FN3O2S3/c13-11-2-1-9(5-10(11)12(14)19)21(17,18)16-4-3-8-6-20-7-15-8/h1-2,5-7,16H,3-4H2,(H2,14,19)
InChIKeyJJKUOSXLEVBWGL-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.44
Rot. Bonds6

About 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide

2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide (PubChem CID 63824301) has the molecular formula C12H12FN3O2S3 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
PubChem CID63824301
Molecular FormulaC12H12FN3O2S3
Molecular Weight345.45 g/mol
Exact Mass345.01
IUPAC Name2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cc(S(=O)(=O)NCCc2cscn2)ccc1F
InChIInChI=1S/C12H12FN3O2S3/c13-11-2-1-9(5-10(11)12(14)19)21(17,18)16-4-3-8-6-20-7-15-8/h1-2,5-7,16H,3-4H2,(H2,14,19)
InChIKeyJJKUOSXLEVBWGL-UHFFFAOYSA-N
XLogP1.44
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63824991
3-amino-5-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63829852
6-hydrazinyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyridine-3-sulfonamide
CID 63826100
5-amino-2,4-difluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63830560
3-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597364
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106998243
4-bromo-3-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825079
3-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825962
2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide
CID 63289015
2-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825171
2-hydrazinyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-5-sulfonamide
CID 63823602
4-amino-2-chloro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 55261418

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide (CID 63824301) is 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide is NC(=S)c1cc(S(=O)(=O)NCCc2cscn2)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
The InChIKey is JJKUOSXLEVBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S3/c13-11-2-1-9(5-10(11)12(14)19)21(17,18)16-4-3-8-6-20-7-15-8/h1-2,5-7,16H,3-4H2,(H2,14,19).
What are the key properties of 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide has a molecular weight of 345.45 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63824301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).