3-Methyl-1-(4-sulfamoylphenyl)urea
Basic information
- CAS
129513-93-5- Standard SMILES
CNC(=O)Nc1ccc(S(N)(=O)=O)cc1- InChIKey
CNNRTLYSXSQFBO-UHFFFAOYSA-N- Molecular formula
- C8H11N3O3S
- Average molar mass
- 229.26 g/mol
- Monoisotopic mass
- 229.05211239
Names & identifiers
- Preferred name
- 3-Methyl-1-(4-sulfamoylphenyl)urea
- IUPAC
- 1-methyl-3-(4-sulfamoylphenyl)urea
- English name
- 1-Methyl-3-(4-sulfamoylphenyl)urea
- Molecular formula
- C8H11N3O3S
- Molecular weight
- 229.26
Names & synonyms
3-methyl-1-(4-sulfamoylphenyl)ureaRefChem:503438899-852-1129513-93-5Benzenesulfonamide, 4-[[(methylamino)carbonyl]amino]-1-methyl-3-(4-sulfamoylphenyl)urea4-(3-Methylureido)benzenesulfonamideMLS0007382274-[(methylcarbamoyl)amino]benzene-1-sulfonamideHMS2884D17NSC133195SCHEMBL6252334
Show more names
CHEMBL1567770DTXSID30299844EFA51393AKOS024336926NSC-133195SMR000528587EN300-1240594A1-08234
Database identifiers
- CAS
129513-93-5- PubChem CID
- 280908
- DTXSID
DTXSID30299844- ChEMBL
CHEMBL1567770- EC Number
- 899-852-1
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Density
- 1.43 · 1.430±0.06 g/cm3(Predicted)
- pka
- 10 · 10.00±0.12(Predicted)
- InChI
- InChI=1S/C8H11N3O3S/c1-10-8(12)11-6-2-4-7(5-3-6)15(9,13)14/h2-5H,1H3,(H2,9,13,14)(H2,10,11,12)
- InChIKey
- CNNRTLYSXSQFBO-UHFFFAOYSA-N
- SMILES
- C1(S(N)(=O)=O)=CC=C(NC(NC)=O)C=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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