Sulfathiourea
Basic information
- CAS
515-49-1- Standard SMILES
NC(=S)NS(=O)(=O)c1ccc(N)cc1- InChIKey
UEMLYRZWLVXWRU-UHFFFAOYSA-N- Molecular formula
- C7H9N3O2S2
- Average molar mass
- 231.3 g/mol
- Monoisotopic mass
- 231.01361889
Overview
Sulfathiourea is a substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group. It has a role as an antibacterial drug and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a substituted aniline, a member of thioureas and a sulfonamide antibiotic. It is functionally related to a sulfanilamide.
Names & identifiers
- Preferred name
- Sulfathiourea
- IUPAC
- (4-aminophenyl)sulfonylthiourea
- English name
- sulfathiourea
- Molecular formula
- C7H9N3O2S2
- Molecular weight
- 231.3
Names & synonyms
SulfathioureaSulphathioureaSulfathiocarbamide515-49-1BadionalFontamideSulfathioureeSulfatiourea1-Sulfanilyl-2-thiourea(4-aminophenyl)sulfonylthioureap-Aminophenylsulfonylthioureap-Aminobenzenesulfonylthiourea
Show more names
Jayflex DIDP1-Sulfanyl-2-thiourea4-Amino-N-thiocarbamoylbenzenesulfonamideBenzenesulfonamide,4-amino-N-(aminothioxomethyl)-
2-SulfanilamidothiokarbamidSolfatiourea4-Amino-N-(aminothioxomethyl)benzenesulfonamideR.P. 2255DTXSID4046868RP 2255MXF9G4I1V5NSC-108228
Database identifiers
- CAS
515-49-1- PubChem CID
- 3000579
- DTXSID
DTXSID4046868- ChEMBL
CHEMBL2107489- ChEBI
CHEBI:131723- UNII
- MXF9G4I1V5
- EC Number
- 208-201-7
- Nikkaji
- J830C
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 301
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
LogP0.52
Physicochemical properties
- Melting point
- 182 °C · 182°C
- Boiling point
- 457.4 · 457.4±47.0 °C(Predicted)
- Density
- 1.4854 · 1.4854 (rough estimate)
- refractive index
- 1.674 · 1.6740 (estimate)
- pka
- -3.17 · -3.17±0.40(Predicted)
- Water Solubility
- 547 mg/L · 547mg/L(20 ºC)
- FDA UNII
- 9 G4I1V5 · MXF9G4I1V5
- ATC code
- 1 EB08 · J01EB08
- Toxicity
- 50 oral · LD50 oral in rat: > 3gm/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 oral in rat: > 3gm/kg
Chemistry & industry
Pharmacology
ATC CodeJ - Antiinfectives for systemic use
Additional notes
DefinitionChEBI: A substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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