N,N'-Dibutylthiourea (HCID 2723622)

Überblick

N,N'-dibutylthiourea is thiourea in which each nitrogen carries a butyl substituent. It has a role as an allergen.

Namen und Bezeichner

Bevorzugter Name: N,N'-Dibutylthiourea
IUPAC: 1,3-dibutylthiourea
Lokaler Name: N,N'-Dibutylthioharnstoff
Englischer Name: 1,3-Dibutyl-2-thiourea
Summenformel: C9H20N2S
Molmasse: 188.33

Namen und Synonyme

1,3-Dibutyl-2-thiourea109-46-6N,N'-DIBUTYLTHIOUREAPennzone BThiourea, N,N'-dibutyl-1,3-Di-N-butyl-2-thioureaThiate UDibutylthioureaDTXSID8042187DBTUDTXCID60221873154M2Q6GD

Weitere Namen anzeigen

pennzonebusafek-2138Pennzone B 0685DinbutylthioureaDIBUTYL THIOUREA

NSC-3735CHEBI:138415RefChem:414280203-674-61,3-DibutylthioureaN,N'-di-n-ButylthioureaUSAF EK-2138Urea, 1,3-dibutyl-2-thio-

Datenbank-Bezeichner

CAS: 109-46-6
PubChem CID: 2723622
DTXSID: DTXSID8042187
ChEMBL: CHEMBL3183795
ChEBI: CHEBI:138415
UNII: 3154M2Q6GD
EC Number: 203-674-6
Nikkaji: J22.119H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 56,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 6
Schwere Atome: 12
Formalladung: 0
Komplexität: 103

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Thiourea Compounds

SpringerMaterials PropertiesFusion temperature

LogP2.75

Vapor Pressure0.00238 [mmHg]

Physical Description · 2 Einträge

Dry Powder

White crystalline powder; [Sovereign Chemical MSDS]

Collision Cross Section148.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8042187]

Physikochemische Eigenschaften

Schmelzpunkt: 63 · 63-65 °C(lit.)
Siedepunkt: 122 °C · 122 °C / 14mmHg
Dichte: 0.9893 · 0.9893 (rough estimate)
Dampfdruck: 0.0032 hPa · 0.0032 hPa (25 °C)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: within almost transparency in Methanol
Aggregatzustand: powder to crystal
pka: 14.3 · 14.30±0.70(Predicted)
Farbe: White to Light yellow
PH: 6 · 6 (0.2g/l, H2O, 20℃)
Wasserlöslichkeit: slightly soluble
BRN: 507434 · 507434
InChI: 1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
InChIKey: KFFQABQEJATQAT-UHFFFAOYSA-N
SMILES: CCCCNC(=S)NCCCC
LogP: 2.75 · 2.75
CAS Datenbank: 109 · 109-46-6(CAS DataBase Reference)
NIST chemische Informationen: Thiourea, n,n'-dibutyl-(109-46-6)
EPA chemische Informationen: N,N'-Dibutylthiourea (109-46-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 16.6% (55 of 332) of reports.

Danger

H302 (34.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P317, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 332 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Thiourea, N,N'-dibutyl-

Thiourea, N,N'-dibutyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Thiourea, N,N'-dibutyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26084

1,3-Dibutyl-2-thiourea: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause contact dermatitis. [ChemIDplus] An eye irritant; May cause skin sensitization; A skin sensitizer in guinea pigs with reported cases in humans; [Sovereign Chemical MSDS] See N,N'-Diethylthiourea.

Hazard Classes and CategoriesAcute Tox. 4 (34.9%)

Toxikologische Informationen

Skin Symptoms · 1 Eintrag

Dialkyl Thiourea was selected as the 2009 American Contact Dermatitis Society Allergen of the Year, and the authors also state that Mixed Dialkyl Thioureas (MDTUs) are the 2009 Allergen of the Year. The neoprene-related cases of allergic contact dermatitis qre from rubber orthopedic braces, prostheses, splints, athletic shoes, rubber masks, swim gog gles, and wet suits.

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29309070
RTECS-Nr.: YS8400000
risk_code: 22-20/21/22
Toxizität: LD50 orally in Rabbit: 350 mg/kg
hazard_code: Xn
safety_code: 36/37-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

Uses · 2 Einträge

Used as a rubber substitute in products such as swimming goggles; [REPROTOX] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]

The authors of this 2020 publication note that Mixed Dialkyl Thioureas are commonly found in rubber, e.g., in neoprene, glues, textiles, and insecticides, and in the photocopying and photographic industries as antioxidants and fixatives.

U.S. Production2023: 20,107 lb

Industry UsesPolymerization promoter

Household ProductsInformation on 2 consumer products that contain 1,3-Dibutyl-2-thiourea in the following categories is provided:

General Manufacturing Information · 2 Einträge

Rubber Product Manufacturing

Thiourea, N,N'-dibutyl-: ACTIVE

Anwendungen · 2 Einträge

BeschreibungDibutylthiourea is used in the vulcanization of rubber, in paints and glue removers as an anticorrosive, in phonecards as a component of the thermocoating sprayed over the optically read layer of the card. Crosssensitivity to other thiourea derivatives is possible.

VerwendenDibutyl thiourea is an accelerator for mercaptan-modified chloroprene rubber; activator for ethylene-propylene-diene terpolymers and natural rubber; antidegradant for natural rubber latex and thermoplastic styrene-butadiene rubber.