1-Amidino-2-thioharnstoff

Amidinothiourea

HCID 2724563CAS 2114-02-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: NC(=S)N=C(N)N
InChIKey: OKGXJRGLYVRVNE-UHFFFAOYSA-N
Summenformel: C2H6N4S
Durchschnittliche Molmasse: 118,16 g/mol
Monoisotopische Masse: 118,03131719

Überblick

May protect against hypoxic damage; proposed for treatment of shock due to trauma or blood loss; also stimulates paretic gastrointestinal system.

Namen und Bezeichner

Bevorzugter Name: Amidinothiourea
IUPAC: diaminomethylidenethiourea
Lokaler Name: 1-Amidino-2-thioharnstoff
Englischer Name: Amidinothiourea
Summenformel: C2H6N4S
Molmasse: 118.16

Namen und Synonyme

GUANYLTHIOUREAAmidinothiourea2114-02-5N-AmidinothioureaThiodicyanodiamidineGutimine1-AmidinothioureaGuthimineThiourea, (aminoiminomethyl)-Urea, 1-amidino-2-thio-LF1NJY8ID8NSC-55743

Weitere Namen anzeigen

ASUGTU1-amidino-2-thioureaGuthiminGuanphenisin BP

DTXSID50175378GuthymineGutiminRefChem:389028DTXCID6097869218-308-02-Imino-4-thiobiuretdiaminomethylidenethiourea

Datenbank-Bezeichner

CAS: 2114-02-5
PubChem CID: 2724563
DTXSID: DTXSID50175378
UNII: LF1NJY8ID8
EC Number: 218-308-0
Nikkaji: J1.796E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,3
Polarare Oberfläche (TPSA): 123 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 102

Physikochemische Eigenschaften

Schmelzpunkt: 171 · 171-173 °C(lit.)
Siedepunkt: 231.2 · 231.2±23.0 °C(Predicted)
Dichte: 1.301 · 1.301 (estimate)
Brechungsindex: 1.5605 · 1.5605 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 11.89 · 11.89±0.70(Predicted)
Aggregatzustand: Crystalline Powder or Crystals
Farbe: White to off-white
PH: 8.87 at · 8.87 at 24.1℃ and 10g/L
Wasserlöslichkeit: 7 g/100 · 7 g/100 mL (20 ºC)
BRN: 1756620 · 1756620
InChI: InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
InChIKey: OKGXJRGLYVRVNE-UHFFFAOYSA-N
SMILES: N(C(N)=N)C(N)=S
LogP: 1.8 at · 1.8 at 30℃ and pH7.86
CAS Datenbank: 2114 · 2114-02-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 23-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18214

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29309090
RTECS-Nr.: YR8250000
risk_code: 36/37/38-20/21/22
Toxizität: mouse,LD50,intraperitoneal,1440mg/kg (1440mg/kg),Pharmaceutical Chemistry Journal Vol. 30, Pg. 181, 1996.
hazard_code: Xi,Xn
safety_code: 26-37/39-24/25-23
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Imino-4-thiobiuret is used in the design and synthesis of guanylthiourea derivatives which are potential inhibitors of plasmodium falciparum dihydrofolate reductase enzyme. 2-Imino-4-thiobiuret is also used as a reagent in recyclization reactions of N-arylmaleimides with polynucleophilic compounds.