3-(carbamothioylamino)-4-fluorobenzenesulfonic acid

C7H7FN2O3S2 — CID 169357033

IUPAC3-(carbamothioylamino)-4-fluorobenzenesulfonic acid
SMILESNC(=S)Nc1cc(S(=O)(=O)O)ccc1F
InChIInChI=1S/C7H7FN2O3S2/c8-5-2-1-4(15(11,12)13)3-6(5)10-7(9)14/h1-3H,(H3,9,10,14)(H,11,12,13)
InChIKeyWXLIVRGFCBNSDX-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.73
Rot. Bonds2

About 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid

3-(carbamothioylamino)-4-fluorobenzenesulfonic acid (PubChem CID 169357033) has the molecular formula C7H7FN2O3S2 and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name3-(carbamothioylamino)-4-fluorobenzenesulfonic acid
PubChem CID169357033
Molecular FormulaC7H7FN2O3S2
Molecular Weight250.28 g/mol
Exact Mass249.99
IUPAC Name3-(carbamothioylamino)-4-fluorobenzenesulfonic acid
SMILESNC(=S)Nc1cc(S(=O)(=O)O)ccc1F
InChIInChI=1S/C7H7FN2O3S2/c8-5-2-1-4(15(11,12)13)3-6(5)10-7(9)14/h1-3H,(H3,9,10,14)(H,11,12,13)
InChIKeyWXLIVRGFCBNSDX-UHFFFAOYSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene
CID 88814975
(2-methyl-5-sulfamoylphenyl)thiourea
CID 169356925
[4-[(2-fluorophenyl)sulfamoyl]phenyl]thiourea
CID 169358585
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
N-(2-fluoro-5-sulfamoylphenyl)cyclopentanecarboxamide
CID 61129788
N-(2-fluoro-5-sulfamoylphenyl)-2,2-dimethylpropanamide
CID 61129967
[2-(dimethylamino)-5-sulfamoylphenyl]thiourea
CID 169357399
2-(carbamothioylamino)-5-methylbenzenesulfonic acid
CID 169359913
N-(2-fluoro-5-sulfamoylphenyl)cyclopropanecarboxamide
CID 61130725
(2,6-difluoro-4-methylsulfonylphenyl)thiourea
CID 169359581
N-(2-fluoro-5-sulfamoylphenyl)-3-methoxypropanamide
CID 62588775
N-[5-(4-aminobutylsulfamoyl)-2-fluorophenyl]acetamide
CID 120583268

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid?
The IUPAC name of 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid (CID 169357033) is 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid.
What is the SMILES notation for 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid?
The canonical SMILES for 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid is NC(=S)Nc1cc(S(=O)(=O)O)ccc1F.
What is the InChIKey of 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid?
The InChIKey is WXLIVRGFCBNSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2O3S2/c8-5-2-1-4(15(11,12)13)3-6(5)10-7(9)14/h1-3H,(H3,9,10,14)(H,11,12,13).
What are the key properties of 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid?
3-(carbamothioylamino)-4-fluorobenzenesulfonic acid has a molecular weight of 250.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-4-fluorobenzenesulfonic acid is sourced from PubChem (CID 169357033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).