1,3-dibutylthiourea

• ChemBase ID: 52363
• Molecular Formular: C9H20N2S
• Molecular Mass: 188.3335
• Monoisotopic Mass: 188.13471965
• SMILES: N(C(=S)NCCCC)CCCC
• Canonical SMILES: CCCCNC(=S)NCCCC
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibutylthiourea
• IUPAC Traditional name: N,N-dibutylthiourea
• Synonyms: 1,3-Dibutyl-2-thiourea; N,N′-Dibutylthiourea; DI-tert-BUTYL THIOUREA; N,N'-Di-n-butylthiourea; N,N'-DI-n-BUTYLTHIOUREA; N,N′-二丁基硫脲; N,N'-二正丁基硫脲

Database IDs

• CAS Number: 109-46-6
• EC Number: 203-674-6
• MDL Number: MFCD00004926
• Beilstein Number: 507434
• PubChem SID: 162057126; 24893910
• PubChem CID: 2723622

CALCULATED PROPERTIES

• Acid pKa: 14.34146
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.6211858
• LogD (pH = 7.4): 2.6211858
• Log P: 2.6211858
• Molar Refractivity: 58.6741 cm^3
• Polarizability: 23.039835 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.); 63-65°C; 64-67°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: YS8400000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3(CH2)3NHCSNH(CH2)3CH3

DETAILS

MP Biomedicals - 05211974

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05215970

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D49598

Packaging
100 g in poly bottle