1,3-bis(propan-2-yl)thiourea

• ChemBase ID: 107787
• Molecular Formular: C7H16N2S
• Molecular Mass: 160.28034
• Monoisotopic Mass: 160.10341952
• SMILES: CC(C)NC(=S)NC(C)C
• Canonical SMILES: CC(NC(=S)NC(C)C)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)thiourea
• IUPAC Traditional name: 1,3-diisopropylthiourea
• Synonyms: 1,3-Diisopropyl-2-thiourea; N,N'-DIISOPROPYLTHIOUREA PRACTICAL GRADE; N,N'-DIISOPROPYLTHIOUREA; 1,3-二异丙基-2-硫脲

Database IDs

• CAS Number: 2986-17-6
• EC Number: 221-051-7
• MDL Number: MFCD00040485
• PubChem SID: 162093531; 24893393
• PubChem CID: 2758386

CALCULATED PROPERTIES

• Acid pKa: 14.190176
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.5201538
• LogD (pH = 7.4): 1.5201538
• Log P: 1.5201538
• Molar Refractivity: 49.2617 cm^3
• Polarizability: 19.347712 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.)

Safety Information

• RTECS: YS9860000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 23/24/25; R:22
• Safety Statements: 27-28-36/37/39-45; S:36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Pharmacology Properties

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

Product Information

• Purity: 97%; 99%
• Grade: PRACTICAL
• Linear Formula: (CH3)2CHNHCSNHCH(CH3)2

DETAILS

MP Biomedicals - 05205042

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D126802

Packaging
100 g in poly bottle