2-Methyl-2-thiopseudourea

HCID 5142CAS 2986-19-8

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Grundinformationen

Standard-SMILES: CSC(=N)N
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
Summenformel: C2H6N2S
Durchschnittliche Molmasse: 90,15 g/mol
Monoisotopische Masse: 90,02516937

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-2-thiopseudourea
IUPAC: methyl carbamimidothioate
Englischer Name: Methyl carbamimidothioate
Summenformel: C2H6N2S
Molmasse: 90.15

Namen und Synonyme

2-methylisothioureamethyl carbamimidothioates-methylisothioureaCarbamimidothioic acid, methyl esterS-Methyl isothioureaS-methylthiourea2-methyl-2-thiopseudoureaS-MethylisothiouroniumS-MethylisothiopseudouroniummethylisothiuroniumES8C3884JW2-methyl-2-pseudothiourea

Weitere Namen anzeigen

SMTS-METHYLISOTHIOURONIUM SULFATES-METHYLISOTHIOUREA HEMISULFATE SALTMETHYLISOTHIOUREA SULFATES-METHYLTHIOURONIUM SULFATESMITSMT SULFATE

pseudourea, 2-methyl-2-thio-RefChem:1806912986-19-8S-Methyl-isothioureacarbamimidothioic acid methyl ester2-Methyl-isothioureaS-methylpseudothioureaMFCD00129752

Datenbank-Bezeichner

CAS: 2986-19-8
PubChem CID: 5142
DTXSID: DTXSID60903780
ChEMBL: CHEMBL356703
UNII: ES8C3884JW
Nikkaji: J62.826C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 75,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 5
Formalladung: 0
Komplexität: 42

Physikochemische Eigenschaften

Schmelzpunkt: 240 · 240-241 °C (dec.)(lit.)
Siedepunkt: 138.8 · 138.8±23.0 °C(Predicted)
Dichte: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
Löslichkeit: 2 O: · H2O: 0.1 g/mL, clear, colorless
pka: 9.66 · 9.66±0.40(Predicted)
InChI: InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
SMILES: C(=N)(SC)N
CAS Datenbank: 2986 · 2986-19-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
ridadr: 2811
RTECS-Nr.: UM9200000
risk_code: 22
hazard_code: Xn
safety_code: 22-24/25

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Anwendungen

VerwendenMethyl carbamimidothioate is an important organic reagent that can be used as a building block for the synthesis of many organic compounds, such as 2-(Methylthio)pyrimidine and so on.