1,3-diphenylthiourea

• ChemBase ID: 52416
• Molecular Formular: C13H12N2S
• Molecular Mass: 228.31278
• Monoisotopic Mass: 228.07211939
• SMILES: N(C(=S)Nc1ccccc1)c1ccccc1
• Canonical SMILES: S=C(Nc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
• InChIKey: FCSHMCFRCYZTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenylthiourea
• IUPAC Traditional name: thiocarbanilide
• Synonyms: 1,3-Diphenyl-2-thiourea; 1,3-diphenylthiourea; N,N'-Diphenylthiourea; Diphenylsulfourea; Thiocarbanilide; N,N′-Diphenylthiourea; sym-DIPHENYLTHIOUREA; sym-diphenylthiourea; diphenylthiourea; 1,3-diphenyl-2-thiourea; DPTa; 1,3-diphenylthiourea; sulfocarbanilide; Thiocarbanilide; N,N'-二苯基硫脲; 1,3-二苯基-2-硫脲; 二苯硫脲; 均二苯硫脲; N,N′-二苯基硫脲

Database IDs

• CAS Number: 102-08-9
• EC Number: 203-004-2
• MDL Number: MFCD00004921
• Beilstein Number: 644277
• Merck Index: 143333
• PubChem SID: 24900084; 162057179
• PubChem CID: 700999
• CHEMBL: 275260
• Chemspider ID: 610932
• Unique Ingredient Identifier: 9YCB5VR86Z
• Wikipedia Title: Thiocarbanilide

CALCULATED PROPERTIES

• Acid pKa: 8.082834
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.0074472
• LogD (pH = 7.4): 3.9278078
• Log P: 4.008525
• Molar Refractivity: 74.0437 cm^3
• Polarizability: 27.533674 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slightly soluble in water; very soluble in ethanol, diethyl ether, chloroform
• Apperance: White powder
• Melting Point: 150-154°C; 151°C; 152°C; 152-155 °C(lit.); 154.5°C
• Boiling Point: decomposes
• Flash Point: 164.7°C
• Density: 1.32 g/cm^3; 1.320

Safety Information

• Storage Warning: IRRITANT
• RTECS: FE1225000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 25; 25-43; R:25
• Safety Statements: 24-36/37-45; 36/37/39-45; S:28-29-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H300; H300-H317
• GHS Precautionary statements: P264-P301 + P310; P280F-P301+P310-P333+P313-P330-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Pharmacology Properties

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

Product Information

• Purity: 98%
• Linear Formula: (C6H5NH)2CS

DETAILS

MP Biomedicals - 05213317

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T28355

Packaging
25 g in poly bottle