5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide

C12H17FN2O3S2 — CID 82015535

IUPAC5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H17FN2O3S2/c1-8(2)18-5-6-20(16,17)15-11-4-3-9(13)7-10(11)12(14)19/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,19)
InChIKeyDUVFZQOCJCTJJM-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.63
Rot. Bonds7

About 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide

5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide (PubChem CID 82015535) has the molecular formula C12H17FN2O3S2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
PubChem CID82015535
Molecular FormulaC12H17FN2O3S2
Molecular Weight320.41 g/mol
Exact Mass320.07
IUPAC Name5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C12H17FN2O3S2/c1-8(2)18-5-6-20(16,17)15-11-4-3-9(13)7-10(11)12(14)19/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,19)
InChIKeyDUVFZQOCJCTJJM-UHFFFAOYSA-N
XLogP1.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 82016244
N-(2-amino-5-fluorophenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594056
N-[2-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide
CID 82013391
propan-2-yl N-[(2-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
CID 114463692
5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79594362
2-(ethylsulfamoylamino)-5-fluorobenzenecarbothioamide
CID 114808511
4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 79594551
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147
N-(2-amino-4-hydroxyphenyl)-2-propan-2-yloxyethanesulfonamide
CID 107697822
5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide
CID 79593868
2-(2-ethoxyethylsulfonylamino)-5-fluorobenzenecarboximidamide
CID 82685131
5-fluoro-2-[(4-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 82683778

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide (CID 82015535) is 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide is CC(C)OCCS(=O)(=O)Nc1ccc(F)cc1C(N)=S.
What is the InChIKey of 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide?
The InChIKey is DUVFZQOCJCTJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S2/c1-8(2)18-5-6-20(16,17)15-11-4-3-9(13)7-10(11)12(14)19/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,19).
What are the key properties of 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide?
5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide has a molecular weight of 320.41 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 82015535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).