2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide

C11H15FN2O3S2 — CID 104551999

IUPAC2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide
SMILESCC(CO)N(C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C11H15FN2O3S2/c1-7(6-15)14(2)19(16,17)8-3-4-10(12)9(5-8)11(13)18/h3-5,7,15H,6H2,1-2H3,(H2,13,18)
InChIKeyJKWBWVYJLOUMMZ-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.46
Rot. Bonds5

About 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide

2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide (PubChem CID 104551999) has the molecular formula C11H15FN2O3S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide
PubChem CID104551999
Molecular FormulaC11H15FN2O3S2
Molecular Weight306.38 g/mol
Exact Mass306.05
IUPAC Name2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide
SMILESCC(CO)N(C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C11H15FN2O3S2/c1-7(6-15)14(2)19(16,17)8-3-4-10(12)9(5-8)11(13)18/h3-5,7,15H,6H2,1-2H3,(H2,13,18)
InChIKeyJKWBWVYJLOUMMZ-UHFFFAOYSA-N
XLogP0.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.46
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-[3,3-dimethylbutan-2-yl(methyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 63289055
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide
CID 63288509
3-[(3,4-difluorophenyl)sulfonyl-methylamino]butanethioamide
CID 63223597
4-[butan-2-yl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920014
2-fluoro-5-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]benzenecarbothioamide
CID 63865442
3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 104550970
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
2-fluoro-5-[furan-3-ylmethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63289008
4-amino-N-(1-hydroxypropan-2-yl)-3-methoxy-N-methylbenzenesulfonamide
CID 104551002
2-fluoro-5-(heptan-2-ylsulfamoyl)benzenecarbothioamide
CID 63288607
5-amino-3-fluoro-N-(1-hydroxypropan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 104551016
5-[cyclopropyl(cyclopropylmethyl)sulfamoyl]-2-fluorobenzenecarbothioamide
CID 64521555

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide (CID 104551999) is 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide is CC(CO)N(C)S(=O)(=O)c1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is JKWBWVYJLOUMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S2/c1-7(6-15)14(2)19(16,17)8-3-4-10(12)9(5-8)11(13)18/h3-5,7,15H,6H2,1-2H3,(H2,13,18).
What are the key properties of 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide?
2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 306.38 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-hydroxypropan-2-yl(methyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 104551999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).