1-(3-Carboxyphenyl)-2-thiourea
Basic information
- CAS
37182-75-5- Standard SMILES
NC(=S)Nc1cccc(C(=O)O)c1- InChIKey
JRQJYVACDJEUDZ-UHFFFAOYSA-N- Molecular formula
- C8H8N2O2S
- Average molar mass
- 196.23 g/mol
- Monoisotopic mass
- 196.03064868
Names & identifiers
- Preferred name
- 1-(3-Carboxyphenyl)-2-thiourea
- IUPAC
- 3-(carbamothioylamino)benzoic acid
- English name
- 1-(3-Carboxyphenyl)-2-thiourea
- Molecular formula
- C8H8N2O2S
- Molecular weight
- 196.23
Names & synonyms
1-(3-Carboxyphenyl)-2-thiourea37182-75-5DTXSID20356218RefChem:224262DTXCID90307277674-042-93-thioureidobenzoic acid3-(carbamothioylamino)benzoic acidMFCD000604503-[(Aminothioxomethyl)amino]benzoic acidSCHEMBL6876143-[(aminocarbothioyl)amino]benzoic acid
Show more names
RARECHEM AL BO 06023-(carbamothioylamino)benzoate1-(3-Carboxyphenyl)-2-thiourea 96%3-[(AMINOCARBONOTHIOYL)AMINO]BENZOIC ACIDBenzoic acid, 3-[(aminothioxomethyl)amino]-
1-(3-Carboxyphenyl)-2-thiourea, 96%3-Carboxyphenylthiourea3-Thioureido-benzoic acidFT-06393673-[(aminocarbothioyl)aminCHEMBL334556JRQJYVACDJEUDZ-UHFFFAOYSA-NBBL034709
Database identifiers
- CAS
37182-75-5- PubChem CID
- 820575
- DTXSID
DTXSID20356218- ChEMBL
CHEMBL334556- EC Number
- 674-042-9
- Nikkaji
- J3.121.140I
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 187 · 187-191 °C (lit.)
- Boiling point
- 399.8 · 399.8±44.0 °C(Predicted)
- Density
- 1.508 · 1.508±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- solid
- pka
- 3.98 · 3.98±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- InChI
- 1S/C8H8N2O2S/c9-8(13)10-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
- InChIKey
- JRQJYVACDJEUDZ-UHFFFAOYSA-N
- SMILES
- NC(=S)Nc1cccc(c1)C(O)=O
- CAS DataBase Reference
- 37182 · 37182-75-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301
- Precautionary statements
- P501-P270-P264-P301+P310+P330-P405
Chemistry & industry
Applications
Uses1-(3-Carboxyphenyl)-2-thiourea functionalized mesoporous silica SBA-15 (CPTU-SBA-15) has been used for the solid phase extraction of Hg(II).
General Description1-(3-Carboxyphenyl)-2-thiourea (CPTU) is a thiourea derivative containing electron donor atoms (N and S). It acts as a ligand and readily form complexes with Hg(II).
Related reactions
5 records
Compound notes
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