1-Cyan-2-methyl-3-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]isothioharnstoff
1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea
Grundinformationen
- CAS
52378-40-2- Standard-SMILES
CSC(=NCCSCc1nc[nH]c1C)NC#N- InChIKey
WSUNDBVVUCLXTG-UHFFFAOYSA-N- Summenformel
- C10H15N5S2
- Durchschnittliche Molmasse
- 269,4 g/mol
- Monoisotopische Masse
- 269,07688748
Namen und Bezeichner
- Bevorzugter Name
- 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea
- IUPAC
- methyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioate
- Lokaler Name
- 1-Cyan-2-methyl-3-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]isothioharnstoff
- Englischer Name
- N-Cyano-N-[2-(5-methylimidazole-4-methylthio)ethyl]-S-methyl isothiourea
- Summenformel
- C10H15N5S2
- Molmasse
- 269.39
Namen und Synonyme
52378-40-2EINECS 257-889-51-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothioureaDTXSID50200396EC 257-889-51-cyano-2-methyl-3-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]isothioureaRefChem:431529DTXCID50122887257-889-5Cimetidine EP Impurity Amethyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioateN-Cyano-N'-[2-[(4-methyl-5-imidazolyl)methylthio]ethyl]-S-methylisothiourea
Weitere Namen anzeigen
Cimetidine EP IMP ACimetidine impurity ACimetidine Impurity A(EP)3-Cyano-2-methyl-1-[2-[[(5-methyl-1Cimetidine Hydrochloride Impurity ACimetidine Hydrochloride EP Impurity ACimetidine Impurity 1（Cimetidine EP Impurity A）N-Cyano-N-[2-(5-methylimidazole-4-methylthio)ethyl]-S-methyl...
N-Cyano-N'-2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl-S-methylisothiourea(E)-methyl N'-cyano-N-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)carbamimidothioatemethyl N'-cyano-N-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)carbamimidothioateMethyl N-cyano-N'-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]carbamimidothioate3-Cyano-2-methyl-1-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]sulphanyl]ethyl]isothioureaN-cyano-N'-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]-S-methyl isothioureaN-cyano-N'-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]-S-methylisothioureaN-cyano-N'-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]-S-methylisothiourea
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 127 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 298
Physikochemische Eigenschaften
- Schmelzpunkt
- 148 · 148-150℃
- Siedepunkt
- 501.5 · 501.5±60.0 °C(Predicted)
- Dichte
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 14.11 · 14.11±0.10(Predicted)
- Farbe
- Yellow
- Stabilität
- Light Sensitive
- Major Application
- pharmaceutical
- InChI
- 1S/C10H15N5S2/c1-8-9(15-7-14-8)5-17-4-3-12-10(16-2)13-6-11/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
- InChIKey
- WSUNDBVVUCLXTG-UHFFFAOYSA-N
- SMILES
- S(CCN=C(SC)NC#N)Cc1[nH]cnc1C
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302+H312+H332 (66.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P203, P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P333+P317, P342+P316, P362+P364, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 28-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19845
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenN-Cyano-N’-[2-[(4-methyl-5-imidazolyl)methylthio]ethyl]-S-methylisothiourea (Cimetidine EP Impurity A) is a Cimetidine (C441650) related impurity. Cimetidine (C441650), a competitive histamine H2-receptor antagonist which inhibits gastric acid secretion and reduces pepsin output. Also used in the preparation of histamine H2 receptor antagonists.
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