Thionicotinamid

Thionicotinamide

HCID 737155CAS 4621-66-3

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Grundinformationen

Standard-SMILES: NC(=S)c1cccnc1
InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N
Summenformel: C6H6N2S
Durchschnittliche Molmasse: 138,19 g/mol
Monoisotopische Masse: 138,02516919

Namen und Bezeichner

Bevorzugter Name: Thionicotinamide
IUPAC: pyridine-3-carbothioamide
Lokaler Name: Thionicotinamid
Englischer Name: Thionicotinamide
Summenformel: C6H6N2S
Molmasse: 138.19

Namen und Synonyme

Thionicotinamide4621-66-33-PyridinecarbothioamideNicotinothioamide3-Thioamidopyridine3-Thiocarbamoylpyridine3-Pyridinethiocarboxamide3-PyridylthioformamideNICOTINAMIDE, THIO-Thio-3-pyridinecarboxamide6A0HXX0753NSC-18336

Weitere Namen anzeigen

AKOS B028584thio-nicotinamidNicotinthioamideCompound Fr13719ART-CHEM-BB B028584PYRIDINE-3-THIOAMIDE

DTXSID9063536RefChem:897854DTXCID8040480225-036-6pyridine-3-carbothioamideMFCD00006399C6H6N2SNSC 18336

Datenbank-Bezeichner

CAS: 4621-66-3
PubChem CID: 737155
DTXSID: DTXSID9063536
ChEMBL: CHEMBL3741182
UNII: 6A0HXX0753
EC Number: 225-036-6
Nikkaji: J124.097H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 71 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 114

Experimentelle und physikochemische Eigenschaften

LogP0.67

Physikochemische Eigenschaften

Schmelzpunkt: 185 · 185-190 °C
Siedepunkt: 278.9 · 278.9±32.0 °C(Predicted)
Dichte: 1.235 · 1.235 (estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
Flammpunkt: 160 °C · 160 °C
storage temp.: Inert atmosphere,Room Temperature
pka: 12.01 · 12.01±0.29(Predicted)
Aggregatzustand: Powder
Farbe: Yellow to yellow-green
BRN: 109593 · 109593
InChI: InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1C(N)=S
LogP: 0.67 · 0.670
CAS Datenbank: 4621 · 4621-66-3(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3-Pyridinecarbothioamide (4621-66-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

tsca: TSCA listed
hs_code: 29333990
RTECS-Nr.: QS4488000
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 24/25-36-26
hazard_class: IRRITANT

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information3-Pyridinecarbothioamide: INACTIVE

Anwendungen

VerwendenThionicotinamide (TN) is an NADK inhibitor prodrug and lead compound[2]. As a lead compound, thionicotinamide sensitizes CEM-CCRF, MOLT-4, RL, and C85 cell lines to chemotherapeutic agents and reduces cellular NADP/NADPH pools[2][3].

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nicotinamid Nicotinonitril

Nachgelagerte Produkte

5-Methyl-4-phenyl-2-(3-pyridyl)thiazole, 97%Ethyl 4-hydroxy-2-(pyridin-3-yl)thiazole-5-carboxylate Pyridine, 3-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-2-(3-Pyridyl)-4-thiazolecarboxylic acid ethyl ester

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

Ergänzende Hinweise · 1 Eintrag

DefinitionThionicotinamide is the active moiety of two previously identified NADK inhibitors, NADS and NADPS. Treatment of C85 cancer cells with thionicotinamide resulted in an identical loss of dihydrofolate reductase levels, a G1/S block, and similar toxicity profiles as NADS and NADPS; that is, thionicotinamide is a prodrug and is converted intracellularly to NADPS[1].