propylthiourea

• ChemBase ID: 52208
• Molecular Formular: C4H10N2S
• Molecular Mass: 118.2006
• Monoisotopic Mass: 118.05646933
• SMILES: N(C(=S)N)CCC
• Canonical SMILES: CCCNC(=S)N
• InChI: InChI=1S/C4H10N2S/c1-2-3-6-4(5)7/h2-3H2,1H3,(H3,5,6,7)
• InChIKey: UHGKYJXJYJWDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propylthiourea
• IUPAC Traditional name: propylthiourea
• Synonyms: 1-Propyl-2-thiourea; N-(n-Propyl)thiourea; Propylthiourea; Thiourea, silica gel supported; 3-(1-Thioureido)propyl, functionalized silica gel; N-propylthiourea; 正丙基硫脲; 丙基硫脲; 硅胶负载硫脲; 3-(1-硫脲基)丙基官能化硅胶

Database IDs

• CAS Number: 927-67-3
• EC Number: 213-158-2
• MDL Number: MFCD00041195
• Beilstein Number: 1743064
• PubChem SID: 162056971; 24870156
• PubChem CID: 1615208

CALCULATED PROPERTIES

• Acid pKa: 14.777971
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.62904215
• LogD (pH = 7.4): 0.62904215
• Log P: 0.62904215
• Molar Refractivity: 35.3028 cm^3
• Polarizability: 13.810332 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C; 110-111°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: -; 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22; 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Particle Size: 200-400 mesh
• Pore Size: 60 Å pore size
• Surface Area: 500 m2/g
• Extent of Labeling: 1.1 mmol/g loading
• Empirical Formula (Hill Notation): C4H10N2S

DETAILS

Sigma Aldrich - 569879

Application
Metal Scavenger: Pd, Pt, Rh, Ru, and Hg
Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 46427

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH