5,5-Diphenyl-2-thiohydantoin
Basic information
- CAS
21083-47-6- Standard SMILES
O=C1NC(=S)NC1(c1ccccc1)c1ccccc1- InChIKey
AMDPNECWKZZEBQ-UHFFFAOYSA-N- Molecular formula
- C15H12N2OS
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.06703418
Overview
was MH 1975-92 (see under PHENYTOIN 1975-90); use PHENYTOIN to search DIPHENYLTHIOHYDANTOIN 1975-92; an inducer of microsomal drug-metabolizing enzymes
Names & identifiers
- Preferred name
- 5,5-Diphenyl-2-thiohydantoin
- IUPAC
- 5,5-diphenyl-2-sulfanylideneimidazolidin-4-one
- English name
- 5,5-DIPHENYL-2-THIOHYDANTOIN
- Molecular formula
- C15H12N2OS
- Molecular weight
- 268.33
Names & synonyms
5,5-Diphenyl-2-thiohydantoin21083-47-6DPTHDiphenylthiohydantoin5,5-Diphenylthiohydantoin4-Imidazolidinone, 5,5-diphenyl-2-thioxo-HYDANTOIN, 5,5-DIPHENYL-2-THIO-13Y6ZC0YR8NSC-82311DTXSID9066677RefChem:527817DTXCID5036424
Show more names
Hydantoin Impurity 145,5-DIPHENYL-2-HYDANTOIN5,5-diphenyl-2-thio-hydantoiHydantoin, 5,5-diphenyl-2-thio.5,5-Diphenyl-2-thiohydantoin,99%5,5-diphenyl-2-thioxo-4-imidazolidinon
244-201-35,5-diphenyl-2-sulfanylideneimidazolidin-4-one5,5-Diphenyl-2-thioxoimidazolidin-4-one5,5-Diphenyl-2-thioxo-4-imidazolidinoneMLS002694486EINECS 244-201-3NSC 82311THIOPHENYTOIN
Database identifiers
- CAS
21083-47-6- PubChem CID
- 854150
- DTXSID
DTXSID9066677- ChEMBL
CHEMBL301920- UNII
- 13Y6ZC0YR8
- EC Number
- 244-201-3
- Nikkaji
- J36.942J
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Melting point
- 237 · 237-239 °C (lit.)
- Boiling point
- 204 °C · 204°C (rough estimate)
- Density
- 1.2127 · 1.2127 (rough estimate)
- refractive index
- 1.74 · 1.7400 (estimate)
- pka
- 7.52 · 7.52±0.50(Predicted)
- form
- powder
- InChI
- 1S/C15H12N2OS/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
- InChIKey
- AMDPNECWKZZEBQ-UHFFFAOYSA-N
- SMILES
- O=C1NC(=S)NC1(c2ccccc2)c3ccccc3
- CAS DataBase Reference
- 21083 · 21083-47-6
- FDA UNII
- 13 Y6ZC0YR8 · 13Y6ZC0YR8
- EPA Substance Registry System
- 4 · 4-Imidazolidinone, 5,5-diphenyl-2-thioxo- (21083-47-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36
- WGK Germany
- 3 · 3
- RTECS
- 1750000 · MU1750000
- TSCA
- TSCA listed
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MU1750000
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Imidazolidinone, 5,5-diphenyl-2-thioxo-: INACTIVE
Applications
Uses5,5-Diphenyl-2-thiohydantoin is a reactant for synthesis of imidazole derivatives.
UsesReactant for synthesis of:Imidazole derivativesImidazothiazole and glycocyamidine derivatives for antimicrobial studiesFatty acid amide hydrolase inhibitor templatesAnti-cancer agentsHydantoins and thiohydantoinsAcyl CoA: cholesterol acyltransferase inhibitors
Related reactions
2 records
Compound notes
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