1,3-diethylthiourea

• ChemBase ID: 107237
• Molecular Formular: C5H12N2S
• Molecular Mass: 132.22718
• Monoisotopic Mass: 132.07211939
• SMILES: CCNC(=S)NCC
• Canonical SMILES: CCNC(=S)NCC
• InChI: InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
• InChIKey: FLVIGYVXZHLUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethylthiourea
• IUPAC Traditional name: N,N-diethylthiourea
• Synonyms: N,N'-DIETHYLTHIOUREA; N,N′-Diethylthiourea; N,N'-Diethylthiourea; N,N'-二乙基硫脲

Database IDs

• CAS Number: 105-55-5
• EC Number: 203-308-5
• MDL Number: MFCD00004925
• Beilstein Number: 773905
• PubChem SID: 24893318; 162094889
• PubChem CID: 2735009

CALCULATED PROPERTIES

• Acid pKa: 14.352334
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.6870038
• LogD (pH = 7.4): 0.68700373
• Log P: 0.6870038
• Molar Refractivity: 40.4241 cm^3
• Polarizability: 15.6561165 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70°C; 75-79°C; 76-78 °C(lit.)
• Flash Point: 186°C(367°F)
• Density: 1.120

Safety Information

• RTECS: YS9800000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-40-41-43; R:22
• Safety Statements: 24-26-36/37/39; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H318-H351-H302-H317
• GHS Precautionary statements: P280-P305+P351+P338-P333+P313-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 98%
• Linear Formula: (C2H5NH)2CS

DETAILS

MP Biomedicals - 05203010

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D100900

Packaging
250 g in glass bottle