2-Thiohydantoin

HCID 1274030CAS 503-87-7

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Grundinformationen

Standard-SMILES: O=C1CNC(=S)N1
InChIKey: UGWULZWUXSCWPX-UHFFFAOYSA-N
Summenformel: C3H4N2OS
Durchschnittliche Molmasse: 116,14 g/mol
Monoisotopische Masse: 116,00443375

Namen und Bezeichner

Bevorzugter Name: 2-Thiohydantoin
IUPAC: 2-sulfanylideneimidazolidin-4-one
Lokaler Name: 2-Thiohydantoin
Englischer Name: 2-Thiohydantoin
Summenformel: C3H4N2OS
Molmasse: 116.14

Namen und Synonyme

2-ThiohydantoinThiohydantoin4-Imidazolidinone, 2-thioxo-2-Thioxo-4-imidazolidinoneNSC 11772CP2PH1A61REINECS 207-977-4BRN 0110599AI3-61106UNII-CP2PH1A61RGlycine thiohydantoinNSC-11772

Weitere Namen anzeigen

2-thioxoiMidazolidin-4-oneusafbe-25USAF be-252-THIOHYTANTOIN2-thio-hydantoi2-THIOHYDANTION2-Thoihydantoin

5-24-05-00241 (Beilstein Handbook Reference)4-oxo-2-thioxoimidazolidineDTXSID2060121IMIDAZOLIDIN-4-ONE-2-THIONERefChem:89456DTXCID7040817UGWULZWUXSCWPX-UHFFFAOYSA-N503-87-7

Datenbank-Bezeichner

CAS: 503-87-7
PubChem CID: 1274030
DTXSID: DTXSID2060121
ChEMBL: CHEMBL1958109
UNII: CP2PH1A61R
EC Number: 207-977-4
Nikkaji: J9.400E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,1
Polarare Oberfläche (TPSA): 73,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 122

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesCrystal structure

Physikochemische Eigenschaften

Schmelzpunkt: 229 · 229-231 °C (dec.)(lit.)
Dichte: 1.346 · 1.346 (estimate)
Dampfdichte: 4 · 4 (vs air)
Brechungsindex: 1.655 · 1.6550 (estimate)
storage temp.: Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 8.5 · 8.50±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
InChI: 1S/C3H4N2OS/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
InChIKey: UGWULZWUXSCWPX-UHFFFAOYSA-N
SMILES: O=C1CNC(=S)N1
CAS Datenbank: 503 · 503-87-7(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Imidazolidinone, 2-thioxo-(503-87-7)
EPA chemische Informationen: 4 · 4-Imidazolidinone, 2-thioxo- (503-87-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information2-Thiohydantoin: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2934999090
RTECS-Nr.: MU4200000
risk_code: 20/21/22-22
hazard_code: Xn
safety_code: 36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information4-Imidazolidinone, 2-thioxo-: ACTIVE

Anwendungen

Verwenden2-Thiohydantoin is a useful synthetic intermediate. It is a reactant for synthesis of drugs with antidiabetic activity, barbituric acid and thiohydantoin derivatives with antimicrobial activity, and possible anticancer agents.