4-Methylthiosemicarbazid

N-Methylhydrazinecarbothioamide

HCID 2723853CAS 6610-29-3

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Grundinformationen

Standard-SMILES: CNC(=S)NN
InChIKey: PTVZQOAHCSKAAS-UHFFFAOYSA-N
Summenformel: C2H7N3S
Durchschnittliche Molmasse: 105,17 g/mol
Monoisotopische Masse: 105,03606841

Namen und Bezeichner

Bevorzugter Name: N-Methylhydrazinecarbothioamide
IUPAC: 1-amino-3-methylthiourea
Lokaler Name: 4-Methylthiosemicarbazid
Englischer Name: 4-Methylthiosemicarbazide
Summenformel: C2H7N3S
Molmasse: 105.16

Namen und Synonyme

6610-29-34-Methyl-3-thiosemicarbazide4-MethylthiosemicarbazideN-METHYLHYDRAZINECARBOTHIOAMIDEHydrazinecarbothioamide, N-methyl-MethylthiosemicarbazideSemicarbazide, 4-methyl-3-thio-1-Methyl-2-thiosemicarbazideN-MethylthiosemicarbazideDTXSID7044390B 11304-Methylhydrazinecarbothioamide

Weitere Namen anzeigen

b11304-Methylthiourea4-MethylthiosemicarbMethyl-3-thioseMicarbaz4-methyl thiosemicarbazid4-Methylthiosemicarbazide>

EINECS 229-563-2NSC 56911PK83E1T7764-MethylthiosemicarbazoneNSC-56911DTXCID5024390EC 229-563-24-N-METHYLTHIOSEMICARBAZIDE

Datenbank-Bezeichner

CAS: 6610-29-3
PubChem CID: 2723853
DTXSID: DTXSID7044390
ChEMBL: CHEMBL3182946
UNII: PK83E1T776
EC Number: 229-563-2
Nikkaji: J62.795J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,8
Polarare Oberfläche (TPSA): 82,2 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 52

Physikochemische Eigenschaften

Schmelzpunkt: 135 · 135-138 °C (lit.)
Siedepunkt: 168.4 · 168.4±23.0 °C(Predicted)
Dichte: 1.155 · 1.155 (estimate)
Dampfdruck: 0 Pa · 0Pa at 25℃
Brechungsindex: 1.58 · 1.5800 (estimate)
storage temp.: Poison room
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 11.45 · 11.45±0.70(Predicted)
Aggregatzustand: solid
Farbe: White to Off-White
Wasserlöslichkeit: Soluble in alcohol. Slightly soluble in water.
BRN: 605575 · 605575
InChI: 1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
InChIKey: PTVZQOAHCSKAAS-UHFFFAOYSA-N
SMILES: CNC(=S)NN
LogP: -1.21 · -1.21
CAS Datenbank: 6610 · 6610-29-3(CAS DataBase Reference)
EPA chemische Informationen: Hydrazinecarbothioamide, N-methyl- (6610-29-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Cease Manufacture Update: 11-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/10986

Hazard Classes and CategoriesAcute Tox. 2 (100%)

Regulatorische Informationen

Regulatory InformationStatus: Cease Manufacture Update: 11-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/10986

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 2
hs_code: 2930.90.9250
RTECS-Nr.: MV1407370
risk_code: 28
hazard_code: T+
safety_code: 45-28A-1
hazard_class: 6.1
packing_group: II
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationHydrazinecarbothioamide, N-methyl-: ACTIVE

Anwendungen

Verwenden4-Methyl-3-thiosemicarbazide is used in the analysis of electronic features of sulfur-using high-resolution, low-temperature X-ray diffraction data sets. Further, it acts as an intermediate in organic synthesis.