3-amino-1-phenylthiourea

• ChemBase ID: 27375
• Molecular Formular: C7H9N3S
• Molecular Mass: 167.23146
• Monoisotopic Mass: 167.0517183
• SMILES: C(=S)(Nc1ccccc1)NN
• Canonical SMILES: NNC(=S)Nc1ccccc1
• InChI: InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
• InChIKey: KKIGUVBJOHCXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylthiourea
• IUPAC Traditional name: 4-phenylthiosemicarbazide
• Synonyms: N-Phenylhydrazinecarbothioamide; N-Phenyl-hydrazinecarbothioamide; USAF-EK-5426, USAF-EL-45; 4-Phenylthiosemicarbazide; 4-PHENYLTHIOSEMICARBAZIDE; 4-Phenylthiosemicarbazide 98%; 4-Phenyl-3-thiosemicarbazide; 4-苯基-3-氨基硫脲; 4-苯基-3-硫代氨基脲

Database IDs

• CAS Number: 5351-69-9
• EC Number: 226-329-1
• MDL Number: MFCD00007615
• Beilstein Number: 608285
• PubChem SID: 160990682; 24848018
• PubChem CID: 730679
• Chemspider ID: 638258
• Wikipedia Title: 4-Phenylthiosemicarbazide

CALCULATED PROPERTIES

• Acid pKa: 9.553384
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.4644407
• LogD (pH = 7.4): 1.4678361
• Log P: 1.4708046
• Molar Refractivity: 52.0727 cm^3
• Polarizability: 19.317537 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White to light yellow crystalline powder
• Melting Point: 136-140°C; 138 - 141°C; 138-140 °C(lit.)
• Boiling Point: 308°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: VT4025000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 25
• Safety Statements: 36/37-45; 45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 98+%; 99%
• Linear Formula: C6H5NHCSNHNH2

DETAILS

MP Biomedicals - 05216642

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 131482

Packaging
10, 50 g in glass bottle