Diisopropylthioharnstoff

Diisopropylthiourea

HCID 2758386

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Grundinformationen

CAS: 2986-17-6
Standard-SMILES: CC(C)NC(=S)NC(C)C
InChIKey: KREOCUNMMFZOOS-UHFFFAOYSA-N
Summenformel: C7H16N2S
Durchschnittliche Molmasse: 160,28 g/mol
Monoisotopische Masse: 160,10341969

Namen und Bezeichner

Bevorzugter Name: Diisopropylthiourea
IUPAC: 1,3-di(propan-2-yl)thiourea
Lokaler Name: Diisopropylthioharnstoff
Englischer Name: N,N'-Diisopropylthiourea
Summenformel: C7H16N2S
Molmasse: 160.28

Namen und Synonyme

DiisopropylthioureaRefChem:8979531,3-Diisopropylthiourea2986-17-6N,N'-Diisopropylthiourea1,3-Diisopropyl-2-thioureaThiourea, N,N'-bis(1-methylethyl)-1,3-di(propan-2-yl)thiourea1,3-bis(propan-2-yl)thioureaUREA, 1,3-DIISOPROPYL-2-THIO-N,N'-Bis(1-methylethyl)thioureaNSC 8694

Weitere Namen anzeigen

99.0%(N)1.3-DiisopropylthioueaN'-DIISOPROPYLTHIOUREAN,N''-DITORTBUTTHIOUREAN,N'-DiisopropylthioreaSYM-DIISOPROPYLTHIOUREA

Q4K58EWC8LMFCD00040485NSC8694NSC-8694Cefathiamidine Impurity E1,3-diisopropyl thioureaUNII-Q4K58EWC8LUrea,3-diisopropyl-2-thio-

Datenbank-Bezeichner

CAS: 2986-17-6
PubChem CID: 2758386
DTXSID: DTXSID1062756
UNII: Q4K58EWC8L
EC Number: 221-051-7
Nikkaji: J48.908E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 56,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 98

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1469.9

Physikochemische Eigenschaften

Schmelzpunkt: 143 · 143-145 °C (lit.)
Siedepunkt: 110 °C · 110°C (rough estimate)
Dichte: 1.0247 · 1.0247 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
pka: 13.93 · 13.93±0.70(Predicted)
Aggregatzustand: Solid
Farbe: White
InChI: InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)
InChIKey: KREOCUNMMFZOOS-UHFFFAOYSA-N
SMILES: N(C(C)C)C(NC(C)C)=S
CAS Datenbank: 2986 · 2986-17-6(CAS DataBase Reference)
NIST chemische Informationen: Thiourea, n,n'-bis(1-methylethyl)-(2986-17-6)
EPA chemische Informationen: Thiourea, N,N'-bis(1-methylethyl)- (2986-17-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (90.5%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (90.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H331 (90.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 Information1,3-Diisopropyl-2-thiourea: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (90.5%)；Acute Tox. 3 (90.5%)；Acute Tox. 3 (90.5%)

Regulatorische Informationen

Regulatory Information1,3-Diisopropyl-2-thiourea: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29309090
RTECS-Nr.: YS9860000
risk_code: 23/24/25
hazard_code: T
safety_code: 27-28-36/37/39-45
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationThiourea, N,N'-bis(1-methylethyl)-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenN,N''-Diisopropylthiourea is a reagent for the improved synthesis of cefathiamidine. Studies on the chemical nature of the thyroid inhibiting actions of compounds. Design and testing of antithyroid agents with decreased antioxidant activity.