3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide

C14H13FN2O2S2 — CID 62812524

IUPAC3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(NS(=O)(=O)c2cccc(C(N)=S)c2)ccc1F
InChIInChI=1S/C14H13FN2O2S2/c1-9-7-11(5-6-13(9)15)17-21(18,19)12-4-2-3-10(8-12)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyYNOWWRRLZAYUPJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.57
Rot. Bonds4

About 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide

3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 62812524) has the molecular formula C14H13FN2O2S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
PubChem CID62812524
Molecular FormulaC14H13FN2O2S2
Molecular Weight324.40 g/mol
Exact Mass324.04
IUPAC Name3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
SMILESCc1cc(NS(=O)(=O)c2cccc(C(N)=S)c2)ccc1F
InChIInChI=1S/C14H13FN2O2S2/c1-9-7-11(5-6-13(9)15)17-21(18,19)12-4-2-3-10(8-12)14(16)20/h2-8,17H,1H3,(H2,16,20)
InChIKeyYNOWWRRLZAYUPJ-UHFFFAOYSA-N
XLogP2.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 62812698
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 104779115
3-acetyl-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62813585
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62317722
3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583693
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 62317901
ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 100694632
4-[(4-fluoro-3-methylphenyl)sulfamoyl]benzoic acid
CID 62811238
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 43120080
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide (CID 62812524) is 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide is Cc1cc(NS(=O)(=O)c2cccc(C(N)=S)c2)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is YNOWWRRLZAYUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S2/c1-9-7-11(5-6-13(9)15)17-21(18,19)12-4-2-3-10(8-12)14(16)20/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide?
3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 324.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-methylphenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 62812524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).