5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide

C14H12FNO3S2 — CID 63675113

IUPAC5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
SMILESCS(=O)(=O)c1cccc(Oc2ccc(F)cc2C(N)=S)c1
InChIInChI=1S/C14H12FNO3S2/c1-21(17,18)11-4-2-3-10(8-11)19-13-6-5-9(15)7-12(13)14(16)20/h2-8H,1H3,(H2,16,20)
InChIKeyAEBSSIPKLOQMFW-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.66
Rot. Bonds4

About 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide

5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide (PubChem CID 63675113) has the molecular formula C14H12FNO3S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
PubChem CID63675113
Molecular FormulaC14H12FNO3S2
Molecular Weight325.39 g/mol
Exact Mass325.02
IUPAC Name5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
SMILESCS(=O)(=O)c1cccc(Oc2ccc(F)cc2C(N)=S)c1
InChIInChI=1S/C14H12FNO3S2/c1-21(17,18)11-4-2-3-10(8-11)19-13-6-5-9(15)7-12(13)14(16)20/h2-8H,1H3,(H2,16,20)
InChIKeyAEBSSIPKLOQMFW-UHFFFAOYSA-N
XLogP2.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-(3-methylsulfonylphenoxy)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

2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
4-fluoro-2-(3-methylsulfonylphenoxy)aniline
CID 62375952
1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807090
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
2-(3,5-dimethoxyphenoxy)-5-fluorobenzenecarbothioamide
CID 63675108
O-(3-methylsulfonylphenyl) carbamothioate
CID 87542484
2-(3-bromophenoxy)-5-fluorobenzamide
CID 63673769
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 43807076
5-fluoro-2-(3-phenylphenoxy)benzamide
CID 171776935

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide (CID 63675113) is 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide is CS(=O)(=O)c1cccc(Oc2ccc(F)cc2C(N)=S)c1.
What is the InChIKey of 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide?
The InChIKey is AEBSSIPKLOQMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S2/c1-21(17,18)11-4-2-3-10(8-11)19-13-6-5-9(15)7-12(13)14(16)20/h2-8H,1H3,(H2,16,20).
What are the key properties of 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide?
5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide has a molecular weight of 325.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 63675113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).