phenylthiourea

• ChemBase ID: 3348
• Molecular Formular: C7H8N2S
• Molecular Mass: 152.21682
• Monoisotopic Mass: 152.04081927
• SMILES: NC(=S)Nc1ccccc1
• Canonical SMILES: NC(=S)Nc1ccccc1
• InChI: InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
• InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylthiourea
• IUPAC Traditional name: N-phenylthiourea
• Synonyms: N-Phenylthiourea; 1-phenylthiourea; PTU; N-Phenylthiourea; 1-Phenyl-2-thiourea; Phenylthiocarbamide; PHENYLTHIOUREA; N-Phenylthiourea; 1-Phenylthiourea; Phenylthiocarbamide; N-苯硫脲; 1-苯基-2-硫脲; 苯基硫脲; N-苯基硫脲

Database IDs

• CAS Number: 103-85-5
• EC Number: 203-151-2
• MDL Number: MFCD00004933
• Beilstein Number: 907309
• Merck Index: 147315
• PubChem SID: 160966789; 46506615; 24898735; 24861099
• PubChem CID: 676454
• MeSH Name: Phenylthiourea
• Unique Ingredient Identifier: 6F82C6Q54C
• Wikipedia Title: Phenylthiocarbamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.61782
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.7672487
• LogD (pH = 7.4): 1.7647893
• Log P: 1.7672802
• Molar Refractivity: 47.5886 cm^3
• Polarizability: 17.89724 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.57
• LOG S: -2.23
• Solubility (Water): 9.04e-01 g/l

PROPERTIES

Physical Property

• Solubility: Soluble in boiling water
• Apperance: White to slightly yellow powder
• Melting Point: 145 - °C; 145-150 °C; 145-150 °C(lit.); 148 - 150°C; 149-153°C
• Density: 1.294 g/cm^3
• Partition Coefficient: 1.125
• Hydrophobicity(logP): 0.745

Safety Information

• RTECS: YU1400000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 28; 28-43
• Safety Statements: 28-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• NFPA704:
  

  1

  4

  0

  0
• LD50: 3 mg/kg (oral, rat)
• GHS Hazard statements: H300; H300-H317
• GHS Precautionary statements: P264-P280-P301 + P310; P280F-P301+P310-P302+P350-P330-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Pharmacology Properties

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

Product Information

• Purity: ≥90% (HPLC); ≥95.0% (HPLC); ≥98%; 95%; 95+%; 97%
• Grade: PESTANAL®, analytical standard; purum
• Impurities: ≤5% N,N′-diphenylthiourea
• Type: Grade II
• Linear Formula: C6H5NHCSNH2

DETAILS

MP Biomedicals - 05218473

MP Biomedicals Rare Chemical collection

DrugBank - DB03694

Drug information: experimental

Sigma Aldrich - 222909

Packaging
10, 25, 100 g in glass bottle

Sigma Aldrich - P7629

包装
10, 25, 100 g in poly bottle

Sigma Aldrich - 31056

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